N-[3-[[2-[4-(azepane-1-carbonyl)anilino]acetyl]amino]-2-methylphenyl]propanamide

C25H32N4O3 — CID 54834973

IUPACN-[3-[[2-[4-(azepane-1-carbonyl)anilino]acetyl]amino]-2-methylphenyl]propanamide
SMILESCCC(=O)Nc1cccc(NC(=O)CNc2ccc(C(=O)N3CCCCCC3)cc2)c1C
InChIInChI=1S/C25H32N4O3/c1-3-23(30)27-21-9-8-10-22(18(21)2)28-24(31)17-26-20-13-11-19(12-14-20)25(32)29-15-6-4-5-7-16-29/h8-14,26H,3-7,15-17H2,1-2H3,(H,27,30)(H,28,31)
InChIKeyKYCIPLOOFAAKLP-UHFFFAOYSA-N
MW436.56 g/mol
LogP4.41
Rot. Bonds7

About N-[3-[[2-[4-(azepane-1-carbonyl)anilino]acetyl]amino]-2-methylphenyl]propanamide

N-[3-[[2-[4-(azepane-1-carbonyl)anilino]acetyl]amino]-2-methylphenyl]propanamide (PubChem CID 54834973) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is N-[3-[[2-[4-(azepane-1-carbonyl)anilino]acetyl]amino]-2-methylphenyl]propanamide.

Molecular Properties

Compound NameN-[3-[[2-[4-(azepane-1-carbonyl)anilino]acetyl]amino]-2-methylphenyl]propanamide
PubChem CID54834973
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC NameN-[3-[[2-[4-(azepane-1-carbonyl)anilino]acetyl]amino]-2-methylphenyl]propanamide
SMILESCCC(=O)Nc1cccc(NC(=O)CNc2ccc(C(=O)N3CCCCCC3)cc2)c1C
InChIInChI=1S/C25H32N4O3/c1-3-23(30)27-21-9-8-10-22(18(21)2)28-24(31)17-26-20-13-11-19(12-14-20)25(32)29-15-6-4-5-7-16-29/h8-14,26H,3-7,15-17H2,1-2H3,(H,27,30)(H,28,31)
InChIKeyKYCIPLOOFAAKLP-UHFFFAOYSA-N
XLogP4.41
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-methyl-3-[[2-[4-(pyrrolidine-1-carbonyl)anilino]acetyl]amino]phenyl]propanamide
CID 54833905
N-[2-methyl-3-[[2-[4-(piperidine-1-carbonyl)anilino]acetyl]amino]phenyl]cyclopropanecarboxamide
CID 54841571
N-(2,3-dimethylphenyl)-2-[4-(piperidine-1-carbonyl)anilino]acetamide
CID 54841651
N-[2-methyl-5-[[2-[4-(piperidine-1-carbonyl)anilino]acetyl]amino]phenyl]propanamide
CID 54841570
2-[4-(azepane-1-carbonyl)anilino]-N-(2,3-dichlorophenyl)acetamide
CID 54834934
N-[2-methyl-3-[[2-[4-(morpholine-4-carbonyl)anilino]-2-oxoethyl]amino]phenyl]propanamide
CID 54845041
N-naphthalen-1-yl-2-[4-(pyrrolidine-1-carbonyl)anilino]acetamide
CID 54835242
2-[4-(azepane-1-carbonyl)anilino]-N-(2-ethoxyphenyl)acetamide
CID 54835054
N-(2-bromophenyl)-2-[4-(pyrrolidine-1-carbonyl)anilino]acetamide
CID 54834057
N-[4-[[2-[3-(pyrrolidine-1-carbonyl)anilino]acetyl]amino]phenyl]propanamide
CID 54841208
N-[4-[[2-[4-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]phenyl]butanamide
CID 54836878
N-[2-methyl-3-[[2-[3-(pyrrolidine-1-carbonyl)anilino]acetyl]amino]phenyl]cyclopropanecarboxamide
CID 54841043

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[4-(azepane-1-carbonyl)anilino]acetyl]amino]-2-methylphenyl]propanamide?
The IUPAC name of N-[3-[[2-[4-(azepane-1-carbonyl)anilino]acetyl]amino]-2-methylphenyl]propanamide (CID 54834973) is N-[3-[[2-[4-(azepane-1-carbonyl)anilino]acetyl]amino]-2-methylphenyl]propanamide.
What is the SMILES notation for N-[3-[[2-[4-(azepane-1-carbonyl)anilino]acetyl]amino]-2-methylphenyl]propanamide?
The canonical SMILES for N-[3-[[2-[4-(azepane-1-carbonyl)anilino]acetyl]amino]-2-methylphenyl]propanamide is CCC(=O)Nc1cccc(NC(=O)CNc2ccc(C(=O)N3CCCCCC3)cc2)c1C.
What is the InChIKey of N-[3-[[2-[4-(azepane-1-carbonyl)anilino]acetyl]amino]-2-methylphenyl]propanamide?
The InChIKey is KYCIPLOOFAAKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-3-23(30)27-21-9-8-10-22(18(21)2)28-24(31)17-26-20-13-11-19(12-14-20)25(32)29-15-6-4-5-7-16-29/h8-14,26H,3-7,15-17H2,1-2H3,(H,27,30)(H,28,31).
What are the key properties of N-[3-[[2-[4-(azepane-1-carbonyl)anilino]acetyl]amino]-2-methylphenyl]propanamide?
N-[3-[[2-[4-(azepane-1-carbonyl)anilino]acetyl]amino]-2-methylphenyl]propanamide has a molecular weight of 436.56 g/mol, XLogP of 4.41, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[4-(azepane-1-carbonyl)anilino]acetyl]amino]-2-methylphenyl]propanamide is sourced from PubChem (CID 54834973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).