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

C19H36N4O4 — CID 11047256

IUPACtert-butyl N-[N'-[[4-(aminomethyl)cyclohexyl]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/C19H36N4O4/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/h13-14H,7-12,20H2,1-6H3,(H2,21,22,23,24,25)
InChIKeyQETKJLYKBQDPGJ-UHFFFAOYSA-N
MW384.52 g/mol
LogP3.16
Rot. Bonds3

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

tert-butyl N-[N'-[[4-(aminomethyl)cyclohexyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 11047256) has the molecular formula C19H36N4O4 and a molecular weight of 384.52 g/mol. Its IUPAC name is tert-butyl N-[N'-[[4-(aminomethyl)cyclohexyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N'-[[4-(aminomethyl)cyclohexyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID11047256
Molecular FormulaC19H36N4O4
Molecular Weight384.52 g/mol
Exact Mass384.27
IUPAC Nametert-butyl N-[N'-[[4-(aminomethyl)cyclohexyl]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/C19H36N4O4/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/h13-14H,7-12,20H2,1-6H3,(H2,21,22,23,24,25)
InChIKeyQETKJLYKBQDPGJ-UHFFFAOYSA-N
XLogP3.16
TPSA115.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 53.16
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-[[4-(aminomethyl)cyclohexyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N'-[[4-(aminomethyl)cyclohexyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 11047256) is tert-butyl N-[N'-[[4-(aminomethyl)cyclohexyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N'-[[4-(aminomethyl)cyclohexyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N'-[[4-(aminomethyl)cyclohexyl]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)cyclohexyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is QETKJLYKBQDPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4O4/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/h13-14H,7-12,20H2,1-6H3,(H2,21,22,23,24,25).
What are the key properties of tert-butyl N-[N'-[[4-(aminomethyl)cyclohexyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
tert-butyl N-[N'-[[4-(aminomethyl)cyclohexyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 384.52 g/mol, XLogP of 3.16, 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)cyclohexyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 11047256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).