1-benzyl-N-[(4-carbamoyloxan-4-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide

C21H27N3O3 — CID 136578278

IUPAC1-benzyl-N-[(4-carbamoyloxan-4-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCC2(C(N)=O)CCOCC2)c(C)n1Cc1ccccc1
InChIInChI=1S/C21H27N3O3/c1-15-12-18(16(2)24(15)13-17-6-4-3-5-7-17)19(25)23-14-21(20(22)26)8-10-27-11-9-21/h3-7,12H,8-11,13-14H2,1-2H3,(H2,22,26)(H,23,25)
InChIKeyPKPGRFWXVVXDDH-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.17
Rot. Bonds6

About 1-benzyl-N-[(4-carbamoyloxan-4-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide

1-benzyl-N-[(4-carbamoyloxan-4-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide (PubChem CID 136578278) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 1-benzyl-N-[(4-carbamoyloxan-4-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(4-carbamoyloxan-4-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide
PubChem CID136578278
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name1-benzyl-N-[(4-carbamoyloxan-4-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCC2(C(N)=O)CCOCC2)c(C)n1Cc1ccccc1
InChIInChI=1S/C21H27N3O3/c1-15-12-18(16(2)24(15)13-17-6-4-3-5-7-17)19(25)23-14-21(20(22)26)8-10-27-11-9-21/h3-7,12H,8-11,13-14H2,1-2H3,(H2,22,26)(H,23,25)
InChIKeyPKPGRFWXVVXDDH-UHFFFAOYSA-N
XLogP2.17
TPSA86.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 120542427
N-(2-aminoethyl)-1-benzyl-2,5-dimethylpyrrole-3-carboxamide
CID 119383546
4-[[(2-hydroxybenzoyl)amino]methyl]oxane-4-carboxamide
CID 136577715
1-benzyl-N-[(4-carbamoyloxan-4-yl)methyl]pyrazole-4-carboxamide
CID 56796959
1-benzyl-2,5-dimethylpyrrole-3-carboxamide
CID 47108355
2-[(1-benzyl-2,5-dimethylpyrrole-3-carbonyl)amino]propanediamide
CID 56807575
1-benzyl-N-[4-(carbamoylamino)phenyl]-2,5-dimethylpyrrole-3-carboxamide
CID 55528829
N-(2-amino-2-ethylbutyl)-1-benzyl-2,5-dimethylpyrrole-3-carboxamide;hydrochloride
CID 119641511
4-[[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 120542073
1-benzyl-2,5-dimethyl-N-[(4-methylmorpholin-2-yl)methyl]pyrrole-3-carboxamide
CID 47086922
1-benzyl-2,5-dimethyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]pyrrole-3-carboxamide
CID 55602871
4-[[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542137

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(4-carbamoyloxan-4-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide?
The IUPAC name of 1-benzyl-N-[(4-carbamoyloxan-4-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide (CID 136578278) is 1-benzyl-N-[(4-carbamoyloxan-4-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(4-carbamoyloxan-4-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide?
The canonical SMILES for 1-benzyl-N-[(4-carbamoyloxan-4-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide is Cc1cc(C(=O)NCC2(C(N)=O)CCOCC2)c(C)n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-N-[(4-carbamoyloxan-4-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide?
The InChIKey is PKPGRFWXVVXDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-15-12-18(16(2)24(15)13-17-6-4-3-5-7-17)19(25)23-14-21(20(22)26)8-10-27-11-9-21/h3-7,12H,8-11,13-14H2,1-2H3,(H2,22,26)(H,23,25).
What are the key properties of 1-benzyl-N-[(4-carbamoyloxan-4-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide?
1-benzyl-N-[(4-carbamoyloxan-4-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide has a molecular weight of 369.47 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(4-carbamoyloxan-4-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 136578278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).