methyl N-[1-[aminomethyl(4-phenylbutyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

C18H29N3O3 — CID 174330957

IUPACmethyl N-[1-[aminomethyl(4-phenylbutyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N(CN)CCCCc1ccccc1)C(C)C
InChIInChI=1S/C18H29N3O3/c1-14(2)16(20-18(23)24-3)17(22)21(13-19)12-8-7-11-15-9-5-4-6-10-15/h4-6,9-10,14,16H,7-8,11-13,19H2,1-3H3,(H,20,23)
InChIKeyFIZPLHSSEFFYKX-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.13
Rot. Bonds9

About methyl N-[1-[aminomethyl(4-phenylbutyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[aminomethyl(4-phenylbutyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 174330957) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is methyl N-[1-[aminomethyl(4-phenylbutyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[aminomethyl(4-phenylbutyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID174330957
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Namemethyl N-[1-[aminomethyl(4-phenylbutyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N(CN)CCCCc1ccccc1)C(C)C
InChIInChI=1S/C18H29N3O3/c1-14(2)16(20-18(23)24-3)17(22)21(13-19)12-8-7-11-15-9-5-4-6-10-15/h4-6,9-10,14,16H,7-8,11-13,19H2,1-3H3,(H,20,23)
InChIKeyFIZPLHSSEFFYKX-UHFFFAOYSA-N
XLogP2.13
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl N-[1-[aminomethyl(4-phenylbutyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate;hydrochloride
CID 174331402
benzyl N-[(2S)-3-methyl-1-[methyl(3-phenylpropyl)amino]-1-oxobutan-2-yl]carbamate
CID 154334566
benzyl N-[(2S)-1-[methoxy(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10469699
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
tert-butyl N-[(2S)-1-[benzyl-[3-[benzyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10628201
N-(3-aminopropyl)-N-benzyl-2,3-dimethylbutanamide
CID 107365679
methyl N-[(2S)-4-phenylbutan-2-yl]carbamate
CID 888027
2-acetamido-N-benzyl-N-(2-hydroxyethyl)-3-methylbutanamide
CID 60654045
N-(3-aminopropyl)-N-benzyl-2-(carbamoylamino)propanamide
CID 120649030
benzyl N-[(2R)-1-[methyl(3-phenylpropyl)amino]-1-oxopropan-2-yl]carbamate
CID 10360786
tert-butyl N-[1-[benzyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 86921437
(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 90429841

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[aminomethyl(4-phenylbutyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[aminomethyl(4-phenylbutyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 174330957) is methyl N-[1-[aminomethyl(4-phenylbutyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[aminomethyl(4-phenylbutyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[aminomethyl(4-phenylbutyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N(CN)CCCCc1ccccc1)C(C)C.
What is the InChIKey of methyl N-[1-[aminomethyl(4-phenylbutyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is FIZPLHSSEFFYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-14(2)16(20-18(23)24-3)17(22)21(13-19)12-8-7-11-15-9-5-4-6-10-15/h4-6,9-10,14,16H,7-8,11-13,19H2,1-3H3,(H,20,23).
What are the key properties of methyl N-[1-[aminomethyl(4-phenylbutyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[1-[aminomethyl(4-phenylbutyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 335.45 g/mol, XLogP of 2.13, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[aminomethyl(4-phenylbutyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 174330957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).