N-[4-chloro-3-[[2-(hexadecylamino)acetyl]amino]phenyl]butanamide

C28H48ClN3O2 — CID 54808683

IUPACN-[4-chloro-3-[[2-(hexadecylamino)acetyl]amino]phenyl]butanamide
SMILESCCCCCCCCCCCCCCCCNCC(=O)Nc1cc(NC(=O)CCC)ccc1Cl
InChIInChI=1S/C28H48ClN3O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-21-30-23-28(34)32-26-22-24(19-20-25(26)29)31-27(33)18-4-2/h19-20,22,30H,3-18,21,23H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyAFQJAGGGCPUBDP-UHFFFAOYSA-N
MW494.16 g/mol
LogP8.09
Rot. Bonds21

About N-[4-chloro-3-[[2-(hexadecylamino)acetyl]amino]phenyl]butanamide

N-[4-chloro-3-[[2-(hexadecylamino)acetyl]amino]phenyl]butanamide (PubChem CID 54808683) has the molecular formula C28H48ClN3O2 and a molecular weight of 494.16 g/mol. Its IUPAC name is N-[4-chloro-3-[[2-(hexadecylamino)acetyl]amino]phenyl]butanamide.

Molecular Properties

Compound NameN-[4-chloro-3-[[2-(hexadecylamino)acetyl]amino]phenyl]butanamide
PubChem CID54808683
Molecular FormulaC28H48ClN3O2
Molecular Weight494.16 g/mol
Exact Mass493.34
IUPAC NameN-[4-chloro-3-[[2-(hexadecylamino)acetyl]amino]phenyl]butanamide
SMILESCCCCCCCCCCCCCCCCNCC(=O)Nc1cc(NC(=O)CCC)ccc1Cl
InChIInChI=1S/C28H48ClN3O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-21-30-23-28(34)32-26-22-24(19-20-25(26)29)31-27(33)18-4-2/h19-20,22,30H,3-18,21,23H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyAFQJAGGGCPUBDP-UHFFFAOYSA-N
XLogP8.09
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.16
LogP ≤ 58.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-chloro-3-[[2-(prop-2-enylamino)acetyl]amino]phenyl]butanamide
CID 54818293
N-(5-acetamido-2-chlorophenyl)octanamide
CID 60538690
N-[3-(3-aminopropanoylamino)-4-chlorophenyl]butanamide
CID 82034391
N-[3-[[2-(4-acetamidoanilino)acetyl]amino]-4-chlorophenyl]butanamide
CID 54809248
N-(3-chlorophenyl)-2-(octylamino)acetamide
CID 78914396
N-(3-chlorophenyl)-2-(hexadecylamino)acetamide
CID 54809142
N-[3-[[2-(butan-2-ylamino)acetyl]amino]-4-chlorophenyl]butanamide
CID 54829100
N-[3-(4-aminobutanoylamino)-4-chlorophenyl]pentanamide
CID 39193099
(Z)-N-[4-chloro-3-[(4,4-dimethyl-3-oxopentanoyl)amino]phenyl]octadec-9-enamide
CID 87951677
N-[5-[[2-(butylamino)acetyl]amino]-2-methylphenyl]propanamide
CID 54815356
N-(4-chloro-2-methylphenyl)-2-(pentylamino)acetamide
CID 109005960
N-[4-[[2-[5-(butanoylamino)-2-chloroanilino]-2-oxoethyl]amino]phenyl]-3-methylbutanamide
CID 54831817

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[[2-(hexadecylamino)acetyl]amino]phenyl]butanamide?
The IUPAC name of N-[4-chloro-3-[[2-(hexadecylamino)acetyl]amino]phenyl]butanamide (CID 54808683) is N-[4-chloro-3-[[2-(hexadecylamino)acetyl]amino]phenyl]butanamide.
What is the SMILES notation for N-[4-chloro-3-[[2-(hexadecylamino)acetyl]amino]phenyl]butanamide?
The canonical SMILES for N-[4-chloro-3-[[2-(hexadecylamino)acetyl]amino]phenyl]butanamide is CCCCCCCCCCCCCCCCNCC(=O)Nc1cc(NC(=O)CCC)ccc1Cl.
What is the InChIKey of N-[4-chloro-3-[[2-(hexadecylamino)acetyl]amino]phenyl]butanamide?
The InChIKey is AFQJAGGGCPUBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48ClN3O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-21-30-23-28(34)32-26-22-24(19-20-25(26)29)31-27(33)18-4-2/h19-20,22,30H,3-18,21,23H2,1-2H3,(H,31,33)(H,32,34).
What are the key properties of N-[4-chloro-3-[[2-(hexadecylamino)acetyl]amino]phenyl]butanamide?
N-[4-chloro-3-[[2-(hexadecylamino)acetyl]amino]phenyl]butanamide has a molecular weight of 494.16 g/mol, XLogP of 8.09, 21 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[[2-(hexadecylamino)acetyl]amino]phenyl]butanamide is sourced from PubChem (CID 54808683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).