benzyl N-[amino-[4-(aminomethyl)phenyl]methylidene]carbamate;benzyl N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzenecarboximidoyl]carbamate

C37H42N6O6 — CID 158444700

IUPACbenzyl N-[amino-[4-(aminomethyl)phenyl]methylidene]carbamate;benzyl N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzenecarboximidoyl]carbamate
SMILESNCc1ccc(C(N)=NC(=O)OCc2ccccc2)cc1.[H]/N=C(\NC(=O)OCc1ccccc1)c1ccc(CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H25N3O4.C16H17N3O2/c1-21(2,3)28-19(25)23-13-15-9-11-17(12-10-15)18(22)24-20(26)27-14-16-7-5-4-6-8-16;17-10-12-6-8-14(9-7-12)15(18)19-16(20)21-11-13-4-2-1-3-5-13/h4-12H,13-14H2,1-3H3,(H,23,25)(H2,22,24,26);1-9H,10-11,17H2,(H2,18,19,20)
InChIKeyHDGBRFZLPWFZTL-UHFFFAOYSA-N
MW666.78 g/mol
LogP6.15
Rot. Bonds9

About benzyl N-[amino-[4-(aminomethyl)phenyl]methylidene]carbamate;benzyl N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzenecarboximidoyl]carbamate

benzyl N-[amino-[4-(aminomethyl)phenyl]methylidene]carbamate;benzyl N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzenecarboximidoyl]carbamate (PubChem CID 158444700) has the molecular formula C37H42N6O6 and a molecular weight of 666.78 g/mol. Its IUPAC name is benzyl N-[amino-[4-(aminomethyl)phenyl]methylidene]carbamate;benzyl N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzenecarboximidoyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[amino-[4-(aminomethyl)phenyl]methylidene]carbamate;benzyl N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzenecarboximidoyl]carbamate
PubChem CID158444700
Molecular FormulaC37H42N6O6
Molecular Weight666.78 g/mol
Exact Mass666.32
IUPAC Namebenzyl N-[amino-[4-(aminomethyl)phenyl]methylidene]carbamate;benzyl N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzenecarboximidoyl]carbamate
SMILESNCc1ccc(C(N)=NC(=O)OCc2ccccc2)cc1.[H]/N=C(\NC(=O)OCc1ccccc1)c1ccc(CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H25N3O4.C16H17N3O2/c1-21(2,3)28-19(25)23-13-15-9-11-17(12-10-15)18(22)24-20(26)27-14-16-7-5-4-6-8-16;17-10-12-6-8-14(9-7-12)15(18)19-16(20)21-11-13-4-2-1-3-5-13/h4-12H,13-14H2,1-3H3,(H,23,25)(H2,22,24,26);1-9H,10-11,17H2,(H2,18,19,20)
InChIKeyHDGBRFZLPWFZTL-UHFFFAOYSA-N
XLogP6.15
TPSA191.21 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.78
LogP ≤ 56.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

benzyl (NZ)-N-[amino-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]carbamate
CID 18525446
2-methylpropyl N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzenecarboximidoyl]carbamate
CID 153286766
benzyl (NZ)-N-[amino-[4-[[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethyl)phenyl]butanoyl]amino]propanoyl]amino]methyl]phenyl]methylidene]carbamate
CID 162614039
benzyl N-[4-[[[(2S)-azetidine-2-carbonyl]amino]methyl]benzenecarboximidoyl]carbamate;hydrochloride
CID 156750733
benzyl N-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]carbamate
CID 68540844
tert-butyl (2R,4R)-4-(3-methylphenyl)-2-[[1-oxo-1-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylamino]propan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 175306394
benzyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-methylsulfanylmethylidene]carbamate
CID 53242853
benzyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-methylsulfanylmethylidene]carbamate
CID 19350662
4-(phenylmethoxycarbonylaminomethyl)benzoic acid
CID 1479997
benzyl N-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethyl]carbamate
CID 156874082
[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl] 2-(phenylmethoxycarbonylamino)propanoate
CID 70090876
3-[[2-[4-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]phenyl]acetyl]amino]propanoyloxymethyl 2,2-dimethylpropanoate
CID 173363274

Frequently Asked Questions

What is the IUPAC name of benzyl N-[amino-[4-(aminomethyl)phenyl]methylidene]carbamate;benzyl N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzenecarboximidoyl]carbamate?
The IUPAC name of benzyl N-[amino-[4-(aminomethyl)phenyl]methylidene]carbamate;benzyl N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzenecarboximidoyl]carbamate (CID 158444700) is benzyl N-[amino-[4-(aminomethyl)phenyl]methylidene]carbamate;benzyl N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzenecarboximidoyl]carbamate.
What is the SMILES notation for benzyl N-[amino-[4-(aminomethyl)phenyl]methylidene]carbamate;benzyl N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzenecarboximidoyl]carbamate?
The canonical SMILES for benzyl N-[amino-[4-(aminomethyl)phenyl]methylidene]carbamate;benzyl N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzenecarboximidoyl]carbamate is NCc1ccc(C(N)=NC(=O)OCc2ccccc2)cc1.[H]/N=C(\NC(=O)OCc1ccccc1)c1ccc(CNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of benzyl N-[amino-[4-(aminomethyl)phenyl]methylidene]carbamate;benzyl N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzenecarboximidoyl]carbamate?
The InChIKey is HDGBRFZLPWFZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4.C16H17N3O2/c1-21(2,3)28-19(25)23-13-15-9-11-17(12-10-15)18(22)24-20(26)27-14-16-7-5-4-6-8-16;17-10-12-6-8-14(9-7-12)15(18)19-16(20)21-11-13-4-2-1-3-5-13/h4-12H,13-14H2,1-3H3,(H,23,25)(H2,22,24,26);1-9H,10-11,17H2,(H2,18,19,20).
What are the key properties of benzyl N-[amino-[4-(aminomethyl)phenyl]methylidene]carbamate;benzyl N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzenecarboximidoyl]carbamate?
benzyl N-[amino-[4-(aminomethyl)phenyl]methylidene]carbamate;benzyl N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzenecarboximidoyl]carbamate has a molecular weight of 666.78 g/mol, XLogP of 6.15, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[amino-[4-(aminomethyl)phenyl]methylidene]carbamate;benzyl N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzenecarboximidoyl]carbamate is sourced from PubChem (CID 158444700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).