N-[(2S)-butan-2-yl]-5-(dimethylcarbamoylamino)-2-pyrrolidin-1-ylbenzamide

C18H28N4O2 — CID 771510

IUPACN-[(2S)-butan-2-yl]-5-(dimethylcarbamoylamino)-2-pyrrolidin-1-ylbenzamide
SMILESCC[C@H](C)NC(=O)c1cc(NC(=O)N(C)C)ccc1N1CCCC1
InChIInChI=1S/C18H28N4O2/c1-5-13(2)19-17(23)15-12-14(20-18(24)21(3)4)8-9-16(15)22-10-6-7-11-22/h8-9,12-13H,5-7,10-11H2,1-4H3,(H,19,23)(H,20,24)/t13-/m0/s1
InChIKeyMNXNXYTWCSGGKG-ZDUSSCGKSA-N
MW332.45 g/mol
LogP2.91
Rot. Bonds5

About N-[(2S)-butan-2-yl]-5-(dimethylcarbamoylamino)-2-pyrrolidin-1-ylbenzamide

N-[(2S)-butan-2-yl]-5-(dimethylcarbamoylamino)-2-pyrrolidin-1-ylbenzamide (PubChem CID 771510) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-5-(dimethylcarbamoylamino)-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-5-(dimethylcarbamoylamino)-2-pyrrolidin-1-ylbenzamide
PubChem CID771510
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC NameN-[(2S)-butan-2-yl]-5-(dimethylcarbamoylamino)-2-pyrrolidin-1-ylbenzamide
SMILESCC[C@H](C)NC(=O)c1cc(NC(=O)N(C)C)ccc1N1CCCC1
InChIInChI=1S/C18H28N4O2/c1-5-13(2)19-17(23)15-12-14(20-18(24)21(3)4)8-9-16(15)22-10-6-7-11-22/h8-9,12-13H,5-7,10-11H2,1-4H3,(H,19,23)(H,20,24)/t13-/m0/s1
InChIKeyMNXNXYTWCSGGKG-ZDUSSCGKSA-N
XLogP2.91
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 52.91
H-Bond Donors ≤ 52
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-butan-2-yl-5-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzamide
CID 42755696
N-[(2R)-butan-2-yl]-5-[(4-chlorophenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 1065276
N-[(2R)-butan-2-yl]-5-(2,2-dimethylpropanoylamino)-2-piperidin-1-ylbenzamide
CID 7129874
N-butan-2-yl-5-(cyclohexanecarbonylamino)-2-pyrrolidin-1-ylbenzamide
CID 4036927
N-butan-2-yl-5-(cyclobutanecarbonylamino)-2-piperidin-1-ylbenzamide
CID 5238984
N-butan-2-yl-5-[(4-ethylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 3707100
5-(dimethylcarbamoylamino)-2-piperidin-1-yl-N-propylbenzamide
CID 42755610
N-[(2R)-butan-2-yl]-5-[(4-ethylbenzoyl)amino]-2-pyrrolidin-1-ylbenzamide
CID 1059189
5-[(4-bromobenzoyl)amino]-N-butan-2-yl-2-pyrrolidin-1-ylbenzamide
CID 5219659
N-[(2S)-butan-2-yl]-5-[(4-tert-butylbenzoyl)amino]-2-pyrrolidin-1-ylbenzamide
CID 7356635
N-butan-2-yl-5-[(4-methoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 42756297
N-[3-[[(2R)-butan-2-yl]carbamoyl]-4-pyrrolidin-1-ylphenyl]-2,6-dimethoxybenzamide
CID 1059204

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-5-(dimethylcarbamoylamino)-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[(2S)-butan-2-yl]-5-(dimethylcarbamoylamino)-2-pyrrolidin-1-ylbenzamide (CID 771510) is N-[(2S)-butan-2-yl]-5-(dimethylcarbamoylamino)-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-5-(dimethylcarbamoylamino)-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-5-(dimethylcarbamoylamino)-2-pyrrolidin-1-ylbenzamide is CC[C@H](C)NC(=O)c1cc(NC(=O)N(C)C)ccc1N1CCCC1.
What is the InChIKey of N-[(2S)-butan-2-yl]-5-(dimethylcarbamoylamino)-2-pyrrolidin-1-ylbenzamide?
The InChIKey is MNXNXYTWCSGGKG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-5-13(2)19-17(23)15-12-14(20-18(24)21(3)4)8-9-16(15)22-10-6-7-11-22/h8-9,12-13H,5-7,10-11H2,1-4H3,(H,19,23)(H,20,24)/t13-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-5-(dimethylcarbamoylamino)-2-pyrrolidin-1-ylbenzamide?
N-[(2S)-butan-2-yl]-5-(dimethylcarbamoylamino)-2-pyrrolidin-1-ylbenzamide has a molecular weight of 332.45 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-5-(dimethylcarbamoylamino)-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 771510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).