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

C24H32N4O2 — CID 3707100

IUPACN-butan-2-yl-5-[(4-ethylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
SMILESCCc1ccc(NC(=O)Nc2ccc(N3CCCC3)c(C(=O)NC(C)CC)c2)cc1
InChIInChI=1S/C24H32N4O2/c1-4-17(3)25-23(29)21-16-20(12-13-22(21)28-14-6-7-15-28)27-24(30)26-19-10-8-18(5-2)9-11-19/h8-13,16-17H,4-7,14-15H2,1-3H3,(H,25,29)(H2,26,27,30)
InChIKeyISRRTADDAJNMKZ-UHFFFAOYSA-N
MW408.55 g/mol
LogP5.02
Rot. Bonds7

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

N-butan-2-yl-5-[(4-ethylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide (PubChem CID 3707100) has the molecular formula C24H32N4O2 and a molecular weight of 408.55 g/mol. Its IUPAC name is N-butan-2-yl-5-[(4-ethylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-butan-2-yl-5-[(4-ethylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
PubChem CID3707100
Molecular FormulaC24H32N4O2
Molecular Weight408.55 g/mol
Exact Mass408.25
IUPAC NameN-butan-2-yl-5-[(4-ethylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
SMILESCCc1ccc(NC(=O)Nc2ccc(N3CCCC3)c(C(=O)NC(C)CC)c2)cc1
InChIInChI=1S/C24H32N4O2/c1-4-17(3)25-23(29)21-16-20(12-13-22(21)28-14-6-7-15-28)27-24(30)26-19-10-8-18(5-2)9-11-19/h8-13,16-17H,4-7,14-15H2,1-3H3,(H,25,29)(H2,26,27,30)
InChIKeyISRRTADDAJNMKZ-UHFFFAOYSA-N
XLogP5.02
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.55
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-ethylbenzoyl)amino]-2-pyrrolidin-1-ylbenzamide
CID 1059189
N-[(2R)-butan-2-yl]-5-[(4-chlorophenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 1065276
N-butan-2-yl-5-[(4-methoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 42756297
N-[(2S)-butan-2-yl]-5-[(3-fluorophenyl)carbamoylamino]-2-piperidin-1-ylbenzamide
CID 1065117
N-[(2R)-butan-2-yl]-5-[(3-methylphenyl)carbamoylamino]-2-piperidin-1-ylbenzamide
CID 1065110
5-(benzylcarbamoylamino)-N-[(2S)-butan-2-yl]-2-pyrrolidin-1-ylbenzamide
CID 1065281
N-[(2R)-butan-2-yl]-5-[(2-methylphenyl)carbamoylamino]-2-piperidin-1-ylbenzamide
CID 1065146
N-[(2S)-butan-2-yl]-5-(dimethylcarbamoylamino)-2-pyrrolidin-1-ylbenzamide
CID 771510
N-butan-2-yl-5-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzamide
CID 42755696
N-[(2S)-butan-2-yl]-5-[(3-cyanophenyl)carbamoylamino]-2-piperidin-1-ylbenzamide
CID 1065125
N-[(2R)-butan-2-yl]-5-(2,2-dimethylpropanoylamino)-2-piperidin-1-ylbenzamide
CID 7129874
N-butan-2-yl-5-[[2-(4-fluorophenyl)acetyl]amino]-2-piperidin-1-ylbenzamide
CID 3646129

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-5-[(4-ethylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-butan-2-yl-5-[(4-ethylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide (CID 3707100) is N-butan-2-yl-5-[(4-ethylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-butan-2-yl-5-[(4-ethylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-butan-2-yl-5-[(4-ethylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide is CCc1ccc(NC(=O)Nc2ccc(N3CCCC3)c(C(=O)NC(C)CC)c2)cc1.
What is the InChIKey of N-butan-2-yl-5-[(4-ethylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide?
The InChIKey is ISRRTADDAJNMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O2/c1-4-17(3)25-23(29)21-16-20(12-13-22(21)28-14-6-7-15-28)27-24(30)26-19-10-8-18(5-2)9-11-19/h8-13,16-17H,4-7,14-15H2,1-3H3,(H,25,29)(H2,26,27,30).
What are the key properties of N-butan-2-yl-5-[(4-ethylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide?
N-butan-2-yl-5-[(4-ethylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide has a molecular weight of 408.55 g/mol, XLogP of 5.02, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-5-[(4-ethylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 3707100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).