tert-butyl N-[[3-[[[4-(aminomethyl)cyclohexanecarbonyl]amino]methyl]phenyl]methyl]carbamate

C21H33N3O3 — CID 56634004

IUPACtert-butyl N-[[3-[[[4-(aminomethyl)cyclohexanecarbonyl]amino]methyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(CNC(=O)C2CCC(CN)CC2)c1
InChIInChI=1S/C21H33N3O3/c1-21(2,3)27-20(26)24-14-17-6-4-5-16(11-17)13-23-19(25)18-9-7-15(12-22)8-10-18/h4-6,11,15,18H,7-10,12-14,22H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyOWQIWPAQHXRDRW-UHFFFAOYSA-N
MW375.51 g/mol
LogP3.09
Rot. Bonds6

About tert-butyl N-[[3-[[[4-(aminomethyl)cyclohexanecarbonyl]amino]methyl]phenyl]methyl]carbamate

tert-butyl N-[[3-[[[4-(aminomethyl)cyclohexanecarbonyl]amino]methyl]phenyl]methyl]carbamate (PubChem CID 56634004) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is tert-butyl N-[[3-[[[4-(aminomethyl)cyclohexanecarbonyl]amino]methyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[[[4-(aminomethyl)cyclohexanecarbonyl]amino]methyl]phenyl]methyl]carbamate
PubChem CID56634004
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Nametert-butyl N-[[3-[[[4-(aminomethyl)cyclohexanecarbonyl]amino]methyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(CNC(=O)C2CCC(CN)CC2)c1
InChIInChI=1S/C21H33N3O3/c1-21(2,3)27-20(26)24-14-17-6-4-5-16(11-17)13-23-19(25)18-9-7-15(12-22)8-10-18/h4-6,11,15,18H,7-10,12-14,22H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyOWQIWPAQHXRDRW-UHFFFAOYSA-N
XLogP3.09
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[[3-[[[4-(aminomethyl)cyclohexanecarbonyl]amino]methyl]phenyl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[3-[3-[(cyclopropanecarbonylamino)methyl]anilino]-3-oxopropyl]carbamate
CID 108921319
4-(aminomethyl)-N-[(3-nitrophenyl)methyl]cyclohexane-1-carboxamide
CID 79519883
tert-butyl N-[[3-[[[(2R)-5-oxooxolane-2-carbonyl]amino]methyl]phenyl]methyl]carbamate
CID 66985849
tert-butyl N-[[3-(cyclobutylmethylamino)phenyl]methyl]carbamate
CID 107244633
4-amino-N-[(3-methylphenyl)methyl]cyclohexane-1-carboxamide
CID 60912945
tert-butyl N-[[3-[3-(aminomethyl)phenyl]phenyl]methyl]carbamate
CID 110282100
tert-butyl N-[[3-[(benzylamino)methyl]phenyl]methyl]carbamate
CID 66616766
tert-butyl N-[[3-[[(1R,2S)-2-methylcyclopropanecarbonyl]amino]phenyl]methyl]carbamate
CID 95302565
[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl N-methylcarbamate
CID 23548893
tert-butyl N-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]carbamate
CID 21018889
ethyl 2-methyl-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate
CID 58009613
3-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]methyl]benzoic acid
CID 172875964

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[[[4-(aminomethyl)cyclohexanecarbonyl]amino]methyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[[[4-(aminomethyl)cyclohexanecarbonyl]amino]methyl]phenyl]methyl]carbamate (CID 56634004) is tert-butyl N-[[3-[[[4-(aminomethyl)cyclohexanecarbonyl]amino]methyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[[[4-(aminomethyl)cyclohexanecarbonyl]amino]methyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[[[4-(aminomethyl)cyclohexanecarbonyl]amino]methyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cccc(CNC(=O)C2CCC(CN)CC2)c1.
What is the InChIKey of tert-butyl N-[[3-[[[4-(aminomethyl)cyclohexanecarbonyl]amino]methyl]phenyl]methyl]carbamate?
The InChIKey is OWQIWPAQHXRDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-21(2,3)27-20(26)24-14-17-6-4-5-16(11-17)13-23-19(25)18-9-7-15(12-22)8-10-18/h4-6,11,15,18H,7-10,12-14,22H2,1-3H3,(H,23,25)(H,24,26).
What are the key properties of tert-butyl N-[[3-[[[4-(aminomethyl)cyclohexanecarbonyl]amino]methyl]phenyl]methyl]carbamate?
tert-butyl N-[[3-[[[4-(aminomethyl)cyclohexanecarbonyl]amino]methyl]phenyl]methyl]carbamate has a molecular weight of 375.51 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[[[4-(aminomethyl)cyclohexanecarbonyl]amino]methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 56634004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).