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

C27H29N3O4 — CID 4944008

IUPAC2-methyl-N-[4-[[[2-(3-methylbutoxy)benzoyl]amino]carbamoyl]phenyl]benzamide
SMILESCc1ccccc1C(=O)Nc1ccc(C(=O)NNC(=O)c2ccccc2OCCC(C)C)cc1
InChIInChI=1S/C27H29N3O4/c1-18(2)16-17-34-24-11-7-6-10-23(24)27(33)30-29-25(31)20-12-14-21(15-13-20)28-26(32)22-9-5-4-8-19(22)3/h4-15,18H,16-17H2,1-3H3,(H,28,32)(H,29,31)(H,30,33)
InChIKeySAQDINCHRBHZBT-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.75
Rot. Bonds8

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

2-methyl-N-[4-[[[2-(3-methylbutoxy)benzoyl]amino]carbamoyl]phenyl]benzamide (PubChem CID 4944008) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is 2-methyl-N-[4-[[[2-(3-methylbutoxy)benzoyl]amino]carbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[4-[[[2-(3-methylbutoxy)benzoyl]amino]carbamoyl]phenyl]benzamide
PubChem CID4944008
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name2-methyl-N-[4-[[[2-(3-methylbutoxy)benzoyl]amino]carbamoyl]phenyl]benzamide
SMILESCc1ccccc1C(=O)Nc1ccc(C(=O)NNC(=O)c2ccccc2OCCC(C)C)cc1
InChIInChI=1S/C27H29N3O4/c1-18(2)16-17-34-24-11-7-6-10-23(24)27(33)30-29-25(31)20-12-14-21(15-13-20)28-26(32)22-9-5-4-8-19(22)3/h4-15,18H,16-17H2,1-3H3,(H,28,32)(H,29,31)(H,30,33)
InChIKeySAQDINCHRBHZBT-UHFFFAOYSA-N
XLogP4.75
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.75
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-methyl-N-[4-[[2-(3-methylbutoxy)benzoyl]amino]phenyl]benzamide
CID 17251615
4-tert-butyl-N-[4-[[[2-(3-methylbutoxy)benzoyl]amino]carbamoyl]phenyl]benzamide
CID 4944053
N-[4-[[[2-(3-methylbutoxy)benzoyl]amino]carbamoyl]phenyl]propanamide
CID 4943982
N-(4-benzamidophenyl)-2-(3-methylbutoxy)benzamide
CID 17235412
N-[4-[[(2-hexoxybenzoyl)amino]carbamoyl]phenyl]-2-methylbenzamide
CID 4942290
N'-benzoyl-2-(3-methylbutoxy)benzohydrazide
CID 4944041
N-(4-methoxyphenyl)-2-(3-methylbutoxy)benzamide
CID 4943415
2-(3-methylbutoxy)-N-[4-(propanoylamino)phenyl]benzamide
CID 17204895
3-methylbutyl 4-[(2-methylbenzoyl)amino]benzoate
CID 19165435
N-(3,4-dimethylphenyl)-2-[[2-(3-methylbutoxy)benzoyl]amino]benzamide
CID 4943608
N-[4-[[[5-bromo-2-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]-2-methylbenzamide
CID 17357383
N'-[4-(3-methylbutoxy)benzoyl]-2-propan-2-yloxybenzohydrazide
CID 17045712

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[[[2-(3-methylbutoxy)benzoyl]amino]carbamoyl]phenyl]benzamide?
The IUPAC name of 2-methyl-N-[4-[[[2-(3-methylbutoxy)benzoyl]amino]carbamoyl]phenyl]benzamide (CID 4944008) is 2-methyl-N-[4-[[[2-(3-methylbutoxy)benzoyl]amino]carbamoyl]phenyl]benzamide.
What is the SMILES notation for 2-methyl-N-[4-[[[2-(3-methylbutoxy)benzoyl]amino]carbamoyl]phenyl]benzamide?
The canonical SMILES for 2-methyl-N-[4-[[[2-(3-methylbutoxy)benzoyl]amino]carbamoyl]phenyl]benzamide is Cc1ccccc1C(=O)Nc1ccc(C(=O)NNC(=O)c2ccccc2OCCC(C)C)cc1.
What is the InChIKey of 2-methyl-N-[4-[[[2-(3-methylbutoxy)benzoyl]amino]carbamoyl]phenyl]benzamide?
The InChIKey is SAQDINCHRBHZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-18(2)16-17-34-24-11-7-6-10-23(24)27(33)30-29-25(31)20-12-14-21(15-13-20)28-26(32)22-9-5-4-8-19(22)3/h4-15,18H,16-17H2,1-3H3,(H,28,32)(H,29,31)(H,30,33).
What are the key properties of 2-methyl-N-[4-[[[2-(3-methylbutoxy)benzoyl]amino]carbamoyl]phenyl]benzamide?
2-methyl-N-[4-[[[2-(3-methylbutoxy)benzoyl]amino]carbamoyl]phenyl]benzamide has a molecular weight of 459.55 g/mol, XLogP of 4.75, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-[[[2-(3-methylbutoxy)benzoyl]amino]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 4944008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).