N-[4-[[2-(3-methylphenoxy)butanoylamino]carbamoyl]phenyl]butanamide

C22H27N3O4 — CID 4928728

IUPACN-[4-[[2-(3-methylphenoxy)butanoylamino]carbamoyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(C(=O)NNC(=O)C(CC)Oc2cccc(C)c2)cc1
InChIInChI=1S/C22H27N3O4/c1-4-7-20(26)23-17-12-10-16(11-13-17)21(27)24-25-22(28)19(5-2)29-18-9-6-8-15(3)14-18/h6,8-14,19H,4-5,7H2,1-3H3,(H,23,26)(H,24,27)(H,25,28)
InChIKeyPVEHOVACCBCZJX-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.35
Rot. Bonds8

About N-[4-[[2-(3-methylphenoxy)butanoylamino]carbamoyl]phenyl]butanamide

N-[4-[[2-(3-methylphenoxy)butanoylamino]carbamoyl]phenyl]butanamide (PubChem CID 4928728) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is N-[4-[[2-(3-methylphenoxy)butanoylamino]carbamoyl]phenyl]butanamide.

Molecular Properties

Compound NameN-[4-[[2-(3-methylphenoxy)butanoylamino]carbamoyl]phenyl]butanamide
PubChem CID4928728
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC NameN-[4-[[2-(3-methylphenoxy)butanoylamino]carbamoyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(C(=O)NNC(=O)C(CC)Oc2cccc(C)c2)cc1
InChIInChI=1S/C22H27N3O4/c1-4-7-20(26)23-17-12-10-16(11-13-17)21(27)24-25-22(28)19(5-2)29-18-9-6-8-15(3)14-18/h6,8-14,19H,4-5,7H2,1-3H3,(H,23,26)(H,24,27)(H,25,28)
InChIKeyPVEHOVACCBCZJX-UHFFFAOYSA-N
XLogP3.35
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N'-[2-(3-methylphenoxy)butanoyl]benzohydrazide
CID 4928674
N-[4-[[2-(3-methylphenoxy)propanoylamino]carbamoyl]phenyl]pentanamide
CID 4931446
4-chloro-N'-[2-(3-methylphenoxy)butanoyl]benzohydrazide
CID 4928678
4-hexoxy-N'-[2-(3-methylphenoxy)butanoyl]benzohydrazide
CID 4930869
(2R)-2-(3-methylphenoxy)-N-[4-(propanoylamino)phenyl]butanamide
CID 42579556
(2S)-2-(3-methylphenoxy)-N-[4-(propanoylamino)phenyl]butanamide
CID 42579555
N-[4-[2-(3-methylphenoxy)butanoylamino]phenyl]benzamide
CID 17235402
N'-[2-(3-methylphenoxy)butanoyl]-4-prop-2-enoxybenzohydrazide
CID 4928818
N-[4-[[2-(4-methylphenoxy)propanoylamino]carbamoyl]phenyl]butanamide
CID 4928641
2-methyl-N-[4-[(2-phenoxybutanoylamino)carbamoyl]phenyl]propanamide
CID 4929836
2-(3-methylphenoxy)-N-[4-[4-[2-(3-methylphenoxy)butanoylamino]phenoxy]phenyl]butanamide
CID 4929418
2-(3-methylphenoxy)-N-(4-propoxyphenyl)butanamide
CID 4943144

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(3-methylphenoxy)butanoylamino]carbamoyl]phenyl]butanamide?
The IUPAC name of N-[4-[[2-(3-methylphenoxy)butanoylamino]carbamoyl]phenyl]butanamide (CID 4928728) is N-[4-[[2-(3-methylphenoxy)butanoylamino]carbamoyl]phenyl]butanamide.
What is the SMILES notation for N-[4-[[2-(3-methylphenoxy)butanoylamino]carbamoyl]phenyl]butanamide?
The canonical SMILES for N-[4-[[2-(3-methylphenoxy)butanoylamino]carbamoyl]phenyl]butanamide is CCCC(=O)Nc1ccc(C(=O)NNC(=O)C(CC)Oc2cccc(C)c2)cc1.
What is the InChIKey of N-[4-[[2-(3-methylphenoxy)butanoylamino]carbamoyl]phenyl]butanamide?
The InChIKey is PVEHOVACCBCZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-4-7-20(26)23-17-12-10-16(11-13-17)21(27)24-25-22(28)19(5-2)29-18-9-6-8-15(3)14-18/h6,8-14,19H,4-5,7H2,1-3H3,(H,23,26)(H,24,27)(H,25,28).
What are the key properties of N-[4-[[2-(3-methylphenoxy)butanoylamino]carbamoyl]phenyl]butanamide?
N-[4-[[2-(3-methylphenoxy)butanoylamino]carbamoyl]phenyl]butanamide has a molecular weight of 397.48 g/mol, XLogP of 3.35, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(3-methylphenoxy)butanoylamino]carbamoyl]phenyl]butanamide is sourced from PubChem (CID 4928728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).