methyl N-[3-[2-(aminomethyl)pentanoylamino]phenyl]carbamate

C14H21N3O3 — CID 65229667

IUPACmethyl N-[3-[2-(aminomethyl)pentanoylamino]phenyl]carbamate
SMILESCCCC(CN)C(=O)Nc1cccc(NC(=O)OC)c1
InChIInChI=1S/C14H21N3O3/c1-3-5-10(9-15)13(18)16-11-6-4-7-12(8-11)17-14(19)20-2/h4,6-8,10H,3,5,9,15H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyKKCFNVHEKXNXHB-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.18
Rot. Bonds6

About methyl N-[3-[2-(aminomethyl)pentanoylamino]phenyl]carbamate

methyl N-[3-[2-(aminomethyl)pentanoylamino]phenyl]carbamate (PubChem CID 65229667) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl N-[3-[2-(aminomethyl)pentanoylamino]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[2-(aminomethyl)pentanoylamino]phenyl]carbamate
PubChem CID65229667
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Namemethyl N-[3-[2-(aminomethyl)pentanoylamino]phenyl]carbamate
SMILESCCCC(CN)C(=O)Nc1cccc(NC(=O)OC)c1
InChIInChI=1S/C14H21N3O3/c1-3-5-10(9-15)13(18)16-11-6-4-7-12(8-11)17-14(19)20-2/h4,6-8,10H,3,5,9,15H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyKKCFNVHEKXNXHB-UHFFFAOYSA-N
XLogP2.18
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl N-[3-[(3-amino-2-methylpropanoyl)amino]phenyl]carbamate
CID 62670350
2-(aminomethyl)-N-[3-(sulfamoylamino)phenyl]pentanamide
CID 65225216
ethyl N-[4-[2-(aminomethyl)pentanoylamino]phenyl]carbamate
CID 65225386
methyl N-[3-(2-aminobutanoylamino)phenyl]carbamate
CID 54862261
2-(aminomethyl)-N-[3-(methylsulfamoyl)phenyl]pentanamide
CID 65225091
N-[3-(2-aminoethoxy)phenyl]-2-propylpentanamide
CID 82984960
methyl N-[3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]phenyl]carbamate
CID 61179978
methyl N-[3-[[(2S)-pentan-2-yl]carbamoylamino]phenyl]carbamate
CID 94152562
methyl 4-[2-(aminomethyl)pentanoylamino]benzoate
CID 65229383
N-[3-(2,2-dimethylpropanoylamino)phenyl]-2-propylpentanamide
CID 17296409
2-(aminomethyl)-N-(3-chloro-4-methylphenyl)pentanamide
CID 65224354
2-(aminomethyl)-N-[3-(5-methyltetrazol-1-yl)phenyl]pentanamide
CID 65230278

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[2-(aminomethyl)pentanoylamino]phenyl]carbamate?
The IUPAC name of methyl N-[3-[2-(aminomethyl)pentanoylamino]phenyl]carbamate (CID 65229667) is methyl N-[3-[2-(aminomethyl)pentanoylamino]phenyl]carbamate.
What is the SMILES notation for methyl N-[3-[2-(aminomethyl)pentanoylamino]phenyl]carbamate?
The canonical SMILES for methyl N-[3-[2-(aminomethyl)pentanoylamino]phenyl]carbamate is CCCC(CN)C(=O)Nc1cccc(NC(=O)OC)c1.
What is the InChIKey of methyl N-[3-[2-(aminomethyl)pentanoylamino]phenyl]carbamate?
The InChIKey is KKCFNVHEKXNXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-3-5-10(9-15)13(18)16-11-6-4-7-12(8-11)17-14(19)20-2/h4,6-8,10H,3,5,9,15H2,1-2H3,(H,16,18)(H,17,19).
What are the key properties of methyl N-[3-[2-(aminomethyl)pentanoylamino]phenyl]carbamate?
methyl N-[3-[2-(aminomethyl)pentanoylamino]phenyl]carbamate has a molecular weight of 279.34 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[2-(aminomethyl)pentanoylamino]phenyl]carbamate is sourced from PubChem (CID 65229667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).