5-[(4-bromophenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide

C23H27BrN4O3 — CID 5199981

IUPAC5-[(4-bromophenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide
SMILESO=C(Nc1ccc(Br)cc1)Nc1ccc(N2CCCC2)c(C(=O)NCC2CCCO2)c1
InChIInChI=1S/C23H27BrN4O3/c24-16-5-7-17(8-6-16)26-23(30)27-18-9-10-21(28-11-1-2-12-28)20(14-18)22(29)25-15-19-4-3-13-31-19/h5-10,14,19H,1-4,11-13,15H2,(H,25,29)(H2,26,27,30)
InChIKeyBABFYTWRQDMHLI-UHFFFAOYSA-N
MW487.40 g/mol
LogP4.60
Rot. Bonds6

About 5-[(4-bromophenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide

5-[(4-bromophenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide (PubChem CID 5199981) has the molecular formula C23H27BrN4O3 and a molecular weight of 487.40 g/mol. Its IUPAC name is 5-[(4-bromophenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name5-[(4-bromophenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide
PubChem CID5199981
Molecular FormulaC23H27BrN4O3
Molecular Weight487.40 g/mol
Exact Mass486.13
IUPAC Name5-[(4-bromophenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide
SMILESO=C(Nc1ccc(Br)cc1)Nc1ccc(N2CCCC2)c(C(=O)NCC2CCCO2)c1
InChIInChI=1S/C23H27BrN4O3/c24-16-5-7-17(8-6-16)26-23(30)27-18-9-10-21(28-11-1-2-12-28)20(14-18)22(29)25-15-19-4-3-13-31-19/h5-10,14,19H,1-4,11-13,15H2,(H,25,29)(H2,26,27,30)
InChIKeyBABFYTWRQDMHLI-UHFFFAOYSA-N
XLogP4.60
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.40
LogP ≤ 54.60
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

5-[(4-methylsulfanylphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-piperidin-1-ylbenzamide
CID 3889646
N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-yl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 3926906
5-[(3-bromobenzoyl)amino]-N-(oxolan-2-ylmethyl)-2-piperidin-1-ylbenzamide
CID 5228862
5-[(3,5-dimethoxyphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 3689843
5-(cyclopropanecarbonylamino)-N-[[(2S)-oxolan-2-yl]methyl]-2-piperidin-1-ylbenzamide
CID 1055088
5-(cyclopropanecarbonylamino)-N-[[(2R)-oxolan-2-yl]methyl]-2-piperidin-1-ylbenzamide
CID 1055087
5-[(3-methoxyphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 3504916
5-[(3,5-dichlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 4587542
5-(butanoylamino)-N-(oxolan-2-ylmethyl)-2-piperidin-1-ylbenzamide
CID 5152082
5-[(3,5-dichlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-2-piperidin-1-ylbenzamide
CID 5178487
5-(3,3-dimethylbutanoylamino)-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 5011240
5-[(4-ethoxyphenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93099870

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of 5-[(4-bromophenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide (CID 5199981) is 5-[(4-bromophenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 5-[(4-bromophenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 5-[(4-bromophenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide is O=C(Nc1ccc(Br)cc1)Nc1ccc(N2CCCC2)c(C(=O)NCC2CCCO2)c1.
What is the InChIKey of 5-[(4-bromophenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide?
The InChIKey is BABFYTWRQDMHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN4O3/c24-16-5-7-17(8-6-16)26-23(30)27-18-9-10-21(28-11-1-2-12-28)20(14-18)22(29)25-15-19-4-3-13-31-19/h5-10,14,19H,1-4,11-13,15H2,(H,25,29)(H2,26,27,30).
What are the key properties of 5-[(4-bromophenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide?
5-[(4-bromophenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide has a molecular weight of 487.40 g/mol, XLogP of 4.60, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 5199981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).