N-[4-[[[2-(3-methylbutoxy)benzoyl]amino]carbamoyl]phenyl]propanamide

C22H27N3O4 — CID 4943982

IUPACN-[4-[[[2-(3-methylbutoxy)benzoyl]amino]carbamoyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(C(=O)NNC(=O)c2ccccc2OCCC(C)C)cc1
InChIInChI=1S/C22H27N3O4/c1-4-20(26)23-17-11-9-16(10-12-17)21(27)24-25-22(28)18-7-5-6-8-19(18)29-14-13-15(2)3/h5-12,15H,4,13-14H2,1-3H3,(H,23,26)(H,24,27)(H,25,28)
InChIKeyMDOOLSJZRHSGSF-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.53
Rot. Bonds8

About N-[4-[[[2-(3-methylbutoxy)benzoyl]amino]carbamoyl]phenyl]propanamide

N-[4-[[[2-(3-methylbutoxy)benzoyl]amino]carbamoyl]phenyl]propanamide (PubChem CID 4943982) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is N-[4-[[[2-(3-methylbutoxy)benzoyl]amino]carbamoyl]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-[[[2-(3-methylbutoxy)benzoyl]amino]carbamoyl]phenyl]propanamide
PubChem CID4943982
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC NameN-[4-[[[2-(3-methylbutoxy)benzoyl]amino]carbamoyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(C(=O)NNC(=O)c2ccccc2OCCC(C)C)cc1
InChIInChI=1S/C22H27N3O4/c1-4-20(26)23-17-11-9-16(10-12-17)21(27)24-25-22(28)18-7-5-6-8-19(18)29-14-13-15(2)3/h5-12,15H,4,13-14H2,1-3H3,(H,23,26)(H,24,27)(H,25,28)
InChIKeyMDOOLSJZRHSGSF-UHFFFAOYSA-N
XLogP3.53
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 ≤ 53.53
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

2-(3-methylbutoxy)-N-[4-(propanoylamino)phenyl]benzamide
CID 17204895
2-methyl-N-[4-[[[2-(3-methylbutoxy)benzoyl]amino]carbamoyl]phenyl]benzamide
CID 4944008
4-tert-butyl-N-[4-[[[2-(3-methylbutoxy)benzoyl]amino]carbamoyl]phenyl]benzamide
CID 4944053
N-[4-[[[2-(2-ethoxyethoxy)benzoyl]amino]carbamoyl]phenyl]propanamide
CID 17122839
N'-benzoyl-2-(3-methylbutoxy)benzohydrazide
CID 4944041
N-(4-benzamidophenyl)-2-(3-methylbutoxy)benzamide
CID 17235412
N-[4-[[(2-propoxybenzoyl)amino]carbamoyl]phenyl]pentanamide
CID 4948430
2-(2-phenoxyethoxy)-N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 4954751
2-methyl-N-[4-[[2-(3-methylbutoxy)benzoyl]amino]phenyl]benzamide
CID 17251615
3-methoxy-N'-(2-methoxybenzoyl)-4-(3-methylbutoxy)benzohydrazide
CID 25486360
N'-[4-(3-methylbutoxy)benzoyl]-2-propan-2-yloxybenzohydrazide
CID 17045712
N-[4-[[[5-bromo-2-(3-methylbutoxy)benzoyl]amino]carbamoyl]phenyl]pentanamide
CID 17350925

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[2-(3-methylbutoxy)benzoyl]amino]carbamoyl]phenyl]propanamide?
The IUPAC name of N-[4-[[[2-(3-methylbutoxy)benzoyl]amino]carbamoyl]phenyl]propanamide (CID 4943982) is N-[4-[[[2-(3-methylbutoxy)benzoyl]amino]carbamoyl]phenyl]propanamide.
What is the SMILES notation for N-[4-[[[2-(3-methylbutoxy)benzoyl]amino]carbamoyl]phenyl]propanamide?
The canonical SMILES for N-[4-[[[2-(3-methylbutoxy)benzoyl]amino]carbamoyl]phenyl]propanamide is CCC(=O)Nc1ccc(C(=O)NNC(=O)c2ccccc2OCCC(C)C)cc1.
What is the InChIKey of N-[4-[[[2-(3-methylbutoxy)benzoyl]amino]carbamoyl]phenyl]propanamide?
The InChIKey is MDOOLSJZRHSGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-4-20(26)23-17-11-9-16(10-12-17)21(27)24-25-22(28)18-7-5-6-8-19(18)29-14-13-15(2)3/h5-12,15H,4,13-14H2,1-3H3,(H,23,26)(H,24,27)(H,25,28).
What are the key properties of N-[4-[[[2-(3-methylbutoxy)benzoyl]amino]carbamoyl]phenyl]propanamide?
N-[4-[[[2-(3-methylbutoxy)benzoyl]amino]carbamoyl]phenyl]propanamide has a molecular weight of 397.48 g/mol, XLogP of 3.53, 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-methylbutoxy)benzoyl]amino]carbamoyl]phenyl]propanamide is sourced from PubChem (CID 4943982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).