tert-butyl N-[[3-(aminomethyl)phenyl]methyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C19H30N4O4 — CID 57187830

IUPACtert-butyl N-[[3-(aminomethyl)phenyl]methyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)N=C(N)N(Cc1cccc(CN)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H30N4O4/c1-18(2,3)26-16(24)22-15(21)23(17(25)27-19(4,5)6)12-14-9-7-8-13(10-14)11-20/h7-10H,11-12,20H2,1-6H3,(H2,21,22,24)
InChIKeyNSCZNEMPTYNHGW-UHFFFAOYSA-N
MW378.47 g/mol
LogP3.13
Rot. Bonds3

About tert-butyl N-[[3-(aminomethyl)phenyl]methyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[[3-(aminomethyl)phenyl]methyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 57187830) has the molecular formula C19H30N4O4 and a molecular weight of 378.47 g/mol. Its IUPAC name is tert-butyl N-[[3-(aminomethyl)phenyl]methyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-(aminomethyl)phenyl]methyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID57187830
Molecular FormulaC19H30N4O4
Molecular Weight378.47 g/mol
Exact Mass378.23
IUPAC Nametert-butyl N-[[3-(aminomethyl)phenyl]methyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)N=C(N)N(Cc1cccc(CN)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H30N4O4/c1-18(2,3)26-16(24)22-15(21)23(17(25)27-19(4,5)6)12-14-9-7-8-13(10-14)11-20/h7-10H,11-12,20H2,1-6H3,(H2,21,22,24)
InChIKeyNSCZNEMPTYNHGW-UHFFFAOYSA-N
XLogP3.13
TPSA120.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-(aminomethyl)benzonitrile;tert-butyl N-[(3-cyanophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 160928927
tert-butyl N-[[3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 59470546
tert-butyl N-(4-ethylphenyl)-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 68781592
tert-butyl N-[C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-[(3-methylphenyl)methyl]carbamate
CID 123567448
tert-butyl N-[[3-(1,4-dihydro-1,2,4,5-tetrazin-3-yl)-5-methylphenyl]methyl]-N-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;ethane
CID 176936608
tert-butyl N-[4-(hydroxymethyl)phenyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 90688542
tert-butyl N-[[3-(aminomethyl)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 140927966
tert-butyl 2-[[3-(aminomethyl)phenyl]methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 155381078
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-methylsulfanylcarbonimidoyl]-N-(3-phenylpropyl)carbamate
CID 91003873
tert-butyl N-(2-aminoethyl)-N-[(3-chlorophenyl)methyl]carbamate
CID 25209338
tert-butyl N-[C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-[[3-[(4-methoxyphenyl)methyl]phenyl]methyl]carbamate
CID 123487771
N-[[3-(aminomethyl)phenyl]methyl]-N,2,2-trimethylpropanamide
CID 43248602

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-(aminomethyl)phenyl]methyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[[3-(aminomethyl)phenyl]methyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 57187830) is tert-butyl N-[[3-(aminomethyl)phenyl]methyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-(aminomethyl)phenyl]methyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-(aminomethyl)phenyl]methyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is CC(C)(C)OC(=O)N=C(N)N(Cc1cccc(CN)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[3-(aminomethyl)phenyl]methyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is NSCZNEMPTYNHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O4/c1-18(2,3)26-16(24)22-15(21)23(17(25)27-19(4,5)6)12-14-9-7-8-13(10-14)11-20/h7-10H,11-12,20H2,1-6H3,(H2,21,22,24).
What are the key properties of tert-butyl N-[[3-(aminomethyl)phenyl]methyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
tert-butyl N-[[3-(aminomethyl)phenyl]methyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 378.47 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-(aminomethyl)phenyl]methyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 57187830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).