N-[3-(4-amino-4-oxobutyl)-2-chlorophenyl]-2-(methylamino)pentanediamide

C16H23ClN4O3 — CID 155706863

IUPACN-[3-(4-amino-4-oxobutyl)-2-chlorophenyl]-2-(methylamino)pentanediamide
SMILESCNC(CCC(N)=O)C(=O)Nc1cccc(CCCC(N)=O)c1Cl
InChIInChI=1S/C16H23ClN4O3/c1-20-12(8-9-14(19)23)16(24)21-11-6-2-4-10(15(11)17)5-3-7-13(18)22/h2,4,6,12,20H,3,5,7-9H2,1H3,(H2,18,22)(H2,19,23)(H,21,24)
InChIKeyYMWFEQMRHSEIBT-UHFFFAOYSA-N
MW354.84 g/mol
LogP0.94
Rot. Bonds10

About N-[3-(4-amino-4-oxobutyl)-2-chlorophenyl]-2-(methylamino)pentanediamide

N-[3-(4-amino-4-oxobutyl)-2-chlorophenyl]-2-(methylamino)pentanediamide (PubChem CID 155706863) has the molecular formula C16H23ClN4O3 and a molecular weight of 354.84 g/mol. Its IUPAC name is N-[3-(4-amino-4-oxobutyl)-2-chlorophenyl]-2-(methylamino)pentanediamide.

Molecular Properties

Compound NameN-[3-(4-amino-4-oxobutyl)-2-chlorophenyl]-2-(methylamino)pentanediamide
PubChem CID155706863
Molecular FormulaC16H23ClN4O3
Molecular Weight354.84 g/mol
Exact Mass354.15
IUPAC NameN-[3-(4-amino-4-oxobutyl)-2-chlorophenyl]-2-(methylamino)pentanediamide
SMILESCNC(CCC(N)=O)C(=O)Nc1cccc(CCCC(N)=O)c1Cl
InChIInChI=1S/C16H23ClN4O3/c1-20-12(8-9-14(19)23)16(24)21-11-6-2-4-10(15(11)17)5-3-7-13(18)22/h2,4,6,12,20H,3,5,7-9H2,1H3,(H2,18,22)(H2,19,23)(H,21,24)
InChIKeyYMWFEQMRHSEIBT-UHFFFAOYSA-N
XLogP0.94
TPSA127.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 6-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-chlorophenyl]hexanoate
CID 155189176
N-[2-chloro-3-(6-oxoheptyl)phenyl]-2-methylpropanamide
CID 155706938
N-[2-chloro-3-(4-oxohexyl)phenyl]acetamide;ethane
CID 155707646
S-methyl 6-[2-chloro-3-(2-methylpropanoylamino)phenyl]hexanethioate
CID 156858723
N-(3-butyl-2-chlorophenyl)acetamide
CID 71304494
6-(3-acetamido-2-chlorophenyl)hexanethioic S-acid
CID 157048722
methyl 4-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-2-chlorophenyl]butanoate
CID 167550365
4-amino-5-[2-chloro-3-[5-(methylamino)-5-oxopentyl]phenoxy]pentanamide
CID 155706657
methyl 6-[3-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-fluorophenyl]hexanoate
CID 155707388
5-amino-2-[(2-bromo-3-chlorophenyl)carbamoylamino]-5-oxopentanoic acid
CID 103480866
3-amino-N-(2,3-dichlorophenyl)-2-methylpropanamide
CID 62669970
(2S)-5-amino-2-[2-(2-ethylphenyl)hydrazinyl]-5-oxopentanoic acid
CID 175396342

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-amino-4-oxobutyl)-2-chlorophenyl]-2-(methylamino)pentanediamide?
The IUPAC name of N-[3-(4-amino-4-oxobutyl)-2-chlorophenyl]-2-(methylamino)pentanediamide (CID 155706863) is N-[3-(4-amino-4-oxobutyl)-2-chlorophenyl]-2-(methylamino)pentanediamide.
What is the SMILES notation for N-[3-(4-amino-4-oxobutyl)-2-chlorophenyl]-2-(methylamino)pentanediamide?
The canonical SMILES for N-[3-(4-amino-4-oxobutyl)-2-chlorophenyl]-2-(methylamino)pentanediamide is CNC(CCC(N)=O)C(=O)Nc1cccc(CCCC(N)=O)c1Cl.
What is the InChIKey of N-[3-(4-amino-4-oxobutyl)-2-chlorophenyl]-2-(methylamino)pentanediamide?
The InChIKey is YMWFEQMRHSEIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN4O3/c1-20-12(8-9-14(19)23)16(24)21-11-6-2-4-10(15(11)17)5-3-7-13(18)22/h2,4,6,12,20H,3,5,7-9H2,1H3,(H2,18,22)(H2,19,23)(H,21,24).
What are the key properties of N-[3-(4-amino-4-oxobutyl)-2-chlorophenyl]-2-(methylamino)pentanediamide?
N-[3-(4-amino-4-oxobutyl)-2-chlorophenyl]-2-(methylamino)pentanediamide has a molecular weight of 354.84 g/mol, XLogP of 0.94, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-amino-4-oxobutyl)-2-chlorophenyl]-2-(methylamino)pentanediamide is sourced from PubChem (CID 155706863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).