N-butan-2-yl-5-[(4-methoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide

C23H30N4O3 — CID 42756297

IUPACN-butan-2-yl-5-[(4-methoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
SMILESCCC(C)NC(=O)c1cc(NC(=O)Nc2ccc(OC)cc2)ccc1N1CCCC1
InChIInChI=1S/C23H30N4O3/c1-4-16(2)24-22(28)20-15-18(9-12-21(20)27-13-5-6-14-27)26-23(29)25-17-7-10-19(30-3)11-8-17/h7-12,15-16H,4-6,13-14H2,1-3H3,(H,24,28)(H2,25,26,29)
InChIKeyMHKJHIUVBIUYOB-UHFFFAOYSA-N
MW410.52 g/mol
LogP4.47
Rot. Bonds7

About N-butan-2-yl-5-[(4-methoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide

N-butan-2-yl-5-[(4-methoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide (PubChem CID 42756297) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is N-butan-2-yl-5-[(4-methoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-butan-2-yl-5-[(4-methoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
PubChem CID42756297
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC NameN-butan-2-yl-5-[(4-methoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
SMILESCCC(C)NC(=O)c1cc(NC(=O)Nc2ccc(OC)cc2)ccc1N1CCCC1
InChIInChI=1S/C23H30N4O3/c1-4-16(2)24-22(28)20-15-18(9-12-21(20)27-13-5-6-14-27)26-23(29)25-17-7-10-19(30-3)11-8-17/h7-12,15-16H,4-6,13-14H2,1-3H3,(H,24,28)(H2,25,26,29)
InChIKeyMHKJHIUVBIUYOB-UHFFFAOYSA-N
XLogP4.47
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-butan-2-yl]-5-[(4-chlorophenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 1065276
N-butan-2-yl-5-[(4-ethylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 3707100
N-butan-2-yl-5-[(2,4-dimethoxybenzoyl)amino]-2-pyrrolidin-1-ylbenzamide
CID 4574277
N-butan-2-yl-5-[(2-methoxyphenyl)carbamoylamino]-2-piperidin-1-ylbenzamide
CID 4992551
N-butan-2-yl-5-[(3-methoxybenzoyl)amino]-2-piperidin-1-ylbenzamide
CID 3430014
N-[3-[[(2R)-butan-2-yl]carbamoyl]-4-pyrrolidin-1-ylphenyl]-2,6-dimethoxybenzamide
CID 1059204
N-[(2R)-butan-2-yl]-5-[(3-methylphenyl)carbamoylamino]-2-piperidin-1-ylbenzamide
CID 1065110
N-[(2S)-butan-2-yl]-5-[(3-fluorophenyl)carbamoylamino]-2-piperidin-1-ylbenzamide
CID 1065117
N-cyclopropyl-5-[(4-methoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 1065604
N-[(2R)-butan-2-yl]-5-[(2-methylphenyl)carbamoylamino]-2-piperidin-1-ylbenzamide
CID 1065146
N-butan-2-yl-5-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzamide
CID 42755696
N-[(2S)-butan-2-yl]-5-(dimethylcarbamoylamino)-2-pyrrolidin-1-ylbenzamide
CID 771510

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-5-[(4-methoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-butan-2-yl-5-[(4-methoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide (CID 42756297) is N-butan-2-yl-5-[(4-methoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-butan-2-yl-5-[(4-methoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-butan-2-yl-5-[(4-methoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide is CCC(C)NC(=O)c1cc(NC(=O)Nc2ccc(OC)cc2)ccc1N1CCCC1.
What is the InChIKey of N-butan-2-yl-5-[(4-methoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide?
The InChIKey is MHKJHIUVBIUYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-4-16(2)24-22(28)20-15-18(9-12-21(20)27-13-5-6-14-27)26-23(29)25-17-7-10-19(30-3)11-8-17/h7-12,15-16H,4-6,13-14H2,1-3H3,(H,24,28)(H2,25,26,29).
What are the key properties of N-butan-2-yl-5-[(4-methoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide?
N-butan-2-yl-5-[(4-methoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide has a molecular weight of 410.52 g/mol, XLogP of 4.47, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-5-[(4-methoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 42756297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).