tert-butyl N-[N'-[[4-(aminomethyl)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C19H30N4O4 — CID 20647377

IUPACtert-butyl N-[N'-[[4-(aminomethyl)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=NCc1ccc(CN)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H30N4O4/c1-18(2,3)26-16(24)22-15(23-17(25)27-19(4,5)6)21-12-14-9-7-13(11-20)8-10-14/h7-10H,11-12,20H2,1-6H3,(H2,21,22,23,24,25)
InChIKeyKMZIQOONOSTNEL-UHFFFAOYSA-N
MW378.47 g/mol
LogP3.05
Rot. Bonds3

About tert-butyl N-[N'-[[4-(aminomethyl)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[N'-[[4-(aminomethyl)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 20647377) has the molecular formula C19H30N4O4 and a molecular weight of 378.47 g/mol. Its IUPAC name is tert-butyl N-[N'-[[4-(aminomethyl)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N'-[[4-(aminomethyl)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID20647377
Molecular FormulaC19H30N4O4
Molecular Weight378.47 g/mol
Exact Mass378.23
IUPAC Nametert-butyl N-[N'-[[4-(aminomethyl)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=NCc1ccc(CN)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H30N4O4/c1-18(2,3)26-16(24)22-15(23-17(25)27-19(4,5)6)21-12-14-9-7-13(11-20)8-10-14/h7-10H,11-12,20H2,1-6H3,(H2,21,22,23,24,25)
InChIKeyKMZIQOONOSTNEL-UHFFFAOYSA-N
XLogP3.05
TPSA115.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(N,N'-dibenzylcarbamimidoyl)carbamate
CID 11121334
[3-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]phenyl]phosphinous acid
CID 142031169
tert-butyl N-[N'-[4-[[4-(aminomethyl)phenyl]carbamoyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 170781635
methyl 5-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]-2-(methylamino)benzoate
CID 154172525
tert-butyl N-[N-[3-(aminomethyl)phenyl]-N'-ethylcarbamimidoyl]carbamate
CID 140982009
tert-butyl N-[2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]anilino]-2-oxoethyl]carbamate
CID 67453314
tert-butyl N-[N'-[2-[3-[4-(aminomethyl)-2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethoxy]phenyl]phenoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 11650738
tert-butyl N-[N'-[[3-[(2,2-diphenylethylamino)methyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 90767390
tert-butyl N-[N'-[[4-[(2S)-2-amino-3-(1,3-benzoxazol-2-yl)-3-hydroxypropyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 58473937
tert-butyl N-[N'-[(2,6-difluoro-3-hydroxyphenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 121464118
tert-butyl N-[N'-[[4-[(5-deuterio-2,2-dimethyl-1,3-dioxan-5-yl)methoxy]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 175749352
tert-butyl N-[N'-[[4-(4-tert-butylphenyl)-2-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 71513150

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-[[4-(aminomethyl)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N'-[[4-(aminomethyl)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 20647377) is tert-butyl N-[N'-[[4-(aminomethyl)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N'-[[4-(aminomethyl)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N'-[[4-(aminomethyl)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is CC(C)(C)OC(=O)NC(=NCc1ccc(CN)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[N'-[[4-(aminomethyl)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is KMZIQOONOSTNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O4/c1-18(2,3)26-16(24)22-15(23-17(25)27-19(4,5)6)21-12-14-9-7-13(11-20)8-10-14/h7-10H,11-12,20H2,1-6H3,(H2,21,22,23,24,25).
What are the key properties of tert-butyl N-[N'-[[4-(aminomethyl)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
tert-butyl N-[N'-[[4-(aminomethyl)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 378.47 g/mol, XLogP of 3.05, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-[[4-(aminomethyl)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 20647377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).