[1-(5-amino-1,2-dimethylbenzimidazol-4-yl)pyrrolidin-2-yl]methylcarbamic acid

C15H21N5O2 — CID 139581541

IUPAC[1-(5-amino-1,2-dimethylbenzimidazol-4-yl)pyrrolidin-2-yl]methylcarbamic acid
SMILESCc1nc2c(N3CCCC3CNC(=O)O)c(N)ccc2n1C
InChIInChI=1S/C15H21N5O2/c1-9-18-13-12(19(9)2)6-5-11(16)14(13)20-7-3-4-10(20)8-17-15(21)22/h5-6,10,17H,3-4,7-8,16H2,1-2H3,(H,21,22)
InChIKeyPOENMBQCAKRBOC-UHFFFAOYSA-N
MW303.37 g/mol
LogP1.70
Rot. Bonds3

About [1-(5-amino-1,2-dimethylbenzimidazol-4-yl)pyrrolidin-2-yl]methylcarbamic acid

[1-(5-amino-1,2-dimethylbenzimidazol-4-yl)pyrrolidin-2-yl]methylcarbamic acid (PubChem CID 139581541) has the molecular formula C15H21N5O2 and a molecular weight of 303.37 g/mol. Its IUPAC name is [1-(5-amino-1,2-dimethylbenzimidazol-4-yl)pyrrolidin-2-yl]methylcarbamic acid.

Molecular Properties

Compound Name[1-(5-amino-1,2-dimethylbenzimidazol-4-yl)pyrrolidin-2-yl]methylcarbamic acid
PubChem CID139581541
Molecular FormulaC15H21N5O2
Molecular Weight303.37 g/mol
Exact Mass303.17
IUPAC Name[1-(5-amino-1,2-dimethylbenzimidazol-4-yl)pyrrolidin-2-yl]methylcarbamic acid
SMILESCc1nc2c(N3CCCC3CNC(=O)O)c(N)ccc2n1C
InChIInChI=1S/C15H21N5O2/c1-9-18-13-12(19(9)2)6-5-11(16)14(13)20-7-3-4-10(20)8-17-15(21)22/h5-6,10,17H,3-4,7-8,16H2,1-2H3,(H,21,22)
InChIKeyPOENMBQCAKRBOC-UHFFFAOYSA-N
XLogP1.70
TPSA96.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-(aminomethyl)pyrrolidin-1-yl]-1,2-dimethylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide
CID 139581589
N-[4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-1,2-dimethylbenzimidazol-5-yl]-5-fluoro-6-(2-fluoro-6-methoxyphenyl)pyridine-2-carboxamide
CID 139581518
5-amino-6-[(1-methylpyrrolidin-2-yl)methylamino]pyridine-2-carboxylic acid
CID 106028495
4-amino-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 110473663
N,N'-bis[[(2R)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-yl]methyl]oxamide
CID 166324317
4-amino-1-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]pyrazole-3-carboxamide
CID 106021956
[(2R)-1-(8-methylquinazolin-4-yl)piperidin-2-yl]methylurea
CID 97101931
2-(2-amino-1,3-thiazol-4-yl)-N-[(1-methylpyrrolidin-2-yl)methyl]acetamide
CID 106026146
2-(aminomethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]-1,3-thiazole-4-carboxamide
CID 113267463
2-naphthalen-1-yl-N-[(1-phenylpyrrolidin-2-yl)methyl]acetamide
CID 90619918
N-[1-[5-amino-6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]pyrrolidin-3-yl]acetamide
CID 22598754
3-amino-2-(2-ethylpiperidin-1-yl)benzamide
CID 112578014

Frequently Asked Questions

What is the IUPAC name of [1-(5-amino-1,2-dimethylbenzimidazol-4-yl)pyrrolidin-2-yl]methylcarbamic acid?
The IUPAC name of [1-(5-amino-1,2-dimethylbenzimidazol-4-yl)pyrrolidin-2-yl]methylcarbamic acid (CID 139581541) is [1-(5-amino-1,2-dimethylbenzimidazol-4-yl)pyrrolidin-2-yl]methylcarbamic acid.
What is the SMILES notation for [1-(5-amino-1,2-dimethylbenzimidazol-4-yl)pyrrolidin-2-yl]methylcarbamic acid?
The canonical SMILES for [1-(5-amino-1,2-dimethylbenzimidazol-4-yl)pyrrolidin-2-yl]methylcarbamic acid is Cc1nc2c(N3CCCC3CNC(=O)O)c(N)ccc2n1C.
What is the InChIKey of [1-(5-amino-1,2-dimethylbenzimidazol-4-yl)pyrrolidin-2-yl]methylcarbamic acid?
The InChIKey is POENMBQCAKRBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O2/c1-9-18-13-12(19(9)2)6-5-11(16)14(13)20-7-3-4-10(20)8-17-15(21)22/h5-6,10,17H,3-4,7-8,16H2,1-2H3,(H,21,22).
What are the key properties of [1-(5-amino-1,2-dimethylbenzimidazol-4-yl)pyrrolidin-2-yl]methylcarbamic acid?
[1-(5-amino-1,2-dimethylbenzimidazol-4-yl)pyrrolidin-2-yl]methylcarbamic acid has a molecular weight of 303.37 g/mol, XLogP of 1.70, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-amino-1,2-dimethylbenzimidazol-4-yl)pyrrolidin-2-yl]methylcarbamic acid is sourced from PubChem (CID 139581541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).