2-methylpropyl N-[3-[[2-(aminomethyl)-4-methylpiperazine-1-carbonyl]amino]phenyl]carbamate

C18H29N5O3 — CID 167783612

IUPAC2-methylpropyl N-[3-[[2-(aminomethyl)-4-methylpiperazine-1-carbonyl]amino]phenyl]carbamate
SMILESCC(C)COC(=O)Nc1cccc(NC(=O)N2CCN(C)CC2CN)c1
InChIInChI=1S/C18H29N5O3/c1-13(2)12-26-18(25)21-15-6-4-5-14(9-15)20-17(24)23-8-7-22(3)11-16(23)10-19/h4-6,9,13,16H,7-8,10-12,19H2,1-3H3,(H,20,24)(H,21,25)
InChIKeyOPWXAMLNHDNRHJ-UHFFFAOYSA-N
MW363.46 g/mol
LogP2.00
Rot. Bonds5

About 2-methylpropyl N-[3-[[2-(aminomethyl)-4-methylpiperazine-1-carbonyl]amino]phenyl]carbamate

2-methylpropyl N-[3-[[2-(aminomethyl)-4-methylpiperazine-1-carbonyl]amino]phenyl]carbamate (PubChem CID 167783612) has the molecular formula C18H29N5O3 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-methylpropyl N-[3-[[2-(aminomethyl)-4-methylpiperazine-1-carbonyl]amino]phenyl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[3-[[2-(aminomethyl)-4-methylpiperazine-1-carbonyl]amino]phenyl]carbamate
PubChem CID167783612
Molecular FormulaC18H29N5O3
Molecular Weight363.46 g/mol
Exact Mass363.23
IUPAC Name2-methylpropyl N-[3-[[2-(aminomethyl)-4-methylpiperazine-1-carbonyl]amino]phenyl]carbamate
SMILESCC(C)COC(=O)Nc1cccc(NC(=O)N2CCN(C)CC2CN)c1
InChIInChI=1S/C18H29N5O3/c1-13(2)12-26-18(25)21-15-6-4-5-14(9-15)20-17(24)23-8-7-22(3)11-16(23)10-19/h4-6,9,13,16H,7-8,10-12,19H2,1-3H3,(H,20,24)(H,21,25)
InChIKeyOPWXAMLNHDNRHJ-UHFFFAOYSA-N
XLogP2.00
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-methylpropyl N-[3-(methylamino)phenyl]carbamate
CID 71219513
2-methylpropyl N-[3-[[4-(3-chlorophenyl)piperazine-1-carbonyl]amino]phenyl]carbamate
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2-methylpropyl N-(3-fluorophenyl)carbamate
CID 15908281
2-(aminomethyl)-N-(3-methoxyphenyl)pyrrolidine-1-carboxamide
CID 63765209
methyl N-[3-[(4-ethyl-2-methylpiperazine-1-carbonyl)amino]phenyl]carbamate
CID 136571796
tert-butyl N-[[(2S)-4-methyl-1-[[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]carbamoyl]piperazin-2-yl]methyl]carbamate
CID 96538336
2-[2-(aminomethyl)-4-methylpiperazin-1-yl]-N-(3-chlorophenyl)acetamide
CID 80506909
(2S)-2-(aminomethyl)-N-[3-(butanoylamino)phenyl]piperidine-1-carboxamide
CID 125164189
2-methylpropyl N-[3-[(2-methylcyclohexyl)carbamoylamino]phenyl]carbamate
CID 60586572
(2S)-4-methyl-N-[3-(2-phenoxyethoxymethyl)phenyl]-2-propan-2-ylpiperazine-1-carboxamide
CID 97257381
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-fluorophenyl)methanone
CID 80504536
2-[2-(aminomethyl)-4-methylpiperazin-1-yl]-N-(3-ethylphenyl)acetamide
CID 80505154

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[3-[[2-(aminomethyl)-4-methylpiperazine-1-carbonyl]amino]phenyl]carbamate?
The IUPAC name of 2-methylpropyl N-[3-[[2-(aminomethyl)-4-methylpiperazine-1-carbonyl]amino]phenyl]carbamate (CID 167783612) is 2-methylpropyl N-[3-[[2-(aminomethyl)-4-methylpiperazine-1-carbonyl]amino]phenyl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[3-[[2-(aminomethyl)-4-methylpiperazine-1-carbonyl]amino]phenyl]carbamate?
The canonical SMILES for 2-methylpropyl N-[3-[[2-(aminomethyl)-4-methylpiperazine-1-carbonyl]amino]phenyl]carbamate is CC(C)COC(=O)Nc1cccc(NC(=O)N2CCN(C)CC2CN)c1.
What is the InChIKey of 2-methylpropyl N-[3-[[2-(aminomethyl)-4-methylpiperazine-1-carbonyl]amino]phenyl]carbamate?
The InChIKey is OPWXAMLNHDNRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O3/c1-13(2)12-26-18(25)21-15-6-4-5-14(9-15)20-17(24)23-8-7-22(3)11-16(23)10-19/h4-6,9,13,16H,7-8,10-12,19H2,1-3H3,(H,20,24)(H,21,25).
What are the key properties of 2-methylpropyl N-[3-[[2-(aminomethyl)-4-methylpiperazine-1-carbonyl]amino]phenyl]carbamate?
2-methylpropyl N-[3-[[2-(aminomethyl)-4-methylpiperazine-1-carbonyl]amino]phenyl]carbamate has a molecular weight of 363.46 g/mol, XLogP of 2.00, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[3-[[2-(aminomethyl)-4-methylpiperazine-1-carbonyl]amino]phenyl]carbamate is sourced from PubChem (CID 167783612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).