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

C19H32ClN3O3 — CID 174331402

IUPACmethyl N-[1-[aminomethyl(4-phenylbutyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate;hydrochloride
SMILESCCC(C)C(NC(=O)OC)C(=O)N(CN)CCCCc1ccccc1.Cl
InChIInChI=1S/C19H31N3O3.ClH/c1-4-15(2)17(21-19(24)25-3)18(23)22(14-20)13-9-8-12-16-10-6-5-7-11-16;/h5-7,10-11,15,17H,4,8-9,12-14,20H2,1-3H3,(H,21,24);1H
InChIKeyJPZRIRFWVJXQKJ-UHFFFAOYSA-N
MW385.94 g/mol
LogP2.95
Rot. Bonds10

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

methyl N-[1-[aminomethyl(4-phenylbutyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate;hydrochloride (PubChem CID 174331402) has the molecular formula C19H32ClN3O3 and a molecular weight of 385.94 g/mol. Its IUPAC name is methyl N-[1-[aminomethyl(4-phenylbutyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate;hydrochloride.

Molecular Properties

Compound Namemethyl N-[1-[aminomethyl(4-phenylbutyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate;hydrochloride
PubChem CID174331402
Molecular FormulaC19H32ClN3O3
Molecular Weight385.94 g/mol
Exact Mass385.21
IUPAC Namemethyl N-[1-[aminomethyl(4-phenylbutyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate;hydrochloride
SMILESCCC(C)C(NC(=O)OC)C(=O)N(CN)CCCCc1ccccc1.Cl
InChIInChI=1S/C19H31N3O3.ClH/c1-4-15(2)17(21-19(24)25-3)18(23)22(14-20)13-9-8-12-16-10-6-5-7-11-16;/h5-7,10-11,15,17H,4,8-9,12-14,20H2,1-3H3,(H,21,24);1H
InChIKeyJPZRIRFWVJXQKJ-UHFFFAOYSA-N
XLogP2.95
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.94
LogP ≤ 52.95
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-oxobutan-2-yl]carbamate
CID 174330957
N-[1-[benzyl(2-phenylethyl)amino]-3-methyl-1-oxopentan-2-yl]-2-fluorobenzamide
CID 42703969
(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-N-benzyl-N-butyl-3-methylpentanamide
CID 10021769
methyl 3-methyl-2-(3-phenylpropylcarbamoylamino)pentanoate
CID 3571846
methyl N-[(2S,3S)-1-(2-benzylhydrazinyl)-3-methyl-1-oxopentan-2-yl]carbamate
CID 90904917
(2S,3R)-2-(carbamoylamino)-3-methyl-N-(3-phenylpropyl)pentanamide
CID 2562392
tert-butyl N-[1-[benzyl(methyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 110409575
benzyl N-[(2S)-3-methyl-1-[methyl(3-phenylpropyl)amino]-1-oxobutan-2-yl]carbamate
CID 154334566
methyl N-[(2S)-4-phenylbutan-2-yl]carbamate
CID 888027
(2S)-2-amino-N,3-dimethyl-N-(3-phenylpropyl)pentanamide
CID 61172289
N-benzyl-2-[(2,3-dichlorophenyl)carbamoylamino]-3-methyl-N-(2-phenylethyl)pentanamide
CID 42703977
(2S)-2-amino-N-methyl-N-(4-phenylbutyl)butanamide
CID 79024406

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[aminomethyl(4-phenylbutyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate;hydrochloride?
The IUPAC name of methyl N-[1-[aminomethyl(4-phenylbutyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate;hydrochloride (CID 174331402) is methyl N-[1-[aminomethyl(4-phenylbutyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate;hydrochloride.
What is the SMILES notation for methyl N-[1-[aminomethyl(4-phenylbutyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate;hydrochloride?
The canonical SMILES for methyl N-[1-[aminomethyl(4-phenylbutyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate;hydrochloride is CCC(C)C(NC(=O)OC)C(=O)N(CN)CCCCc1ccccc1.Cl.
What is the InChIKey of methyl N-[1-[aminomethyl(4-phenylbutyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate;hydrochloride?
The InChIKey is JPZRIRFWVJXQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3.ClH/c1-4-15(2)17(21-19(24)25-3)18(23)22(14-20)13-9-8-12-16-10-6-5-7-11-16;/h5-7,10-11,15,17H,4,8-9,12-14,20H2,1-3H3,(H,21,24);1H.
What are the key properties of methyl N-[1-[aminomethyl(4-phenylbutyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate;hydrochloride?
methyl N-[1-[aminomethyl(4-phenylbutyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate;hydrochloride has a molecular weight of 385.94 g/mol, XLogP of 2.95, 10 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-oxopentan-2-yl]carbamate;hydrochloride is sourced from PubChem (CID 174331402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).