[5-[[2-[[3-(carboxymethyl)pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]-2-(methylamino)phenyl]methylideneazanide

C23H25N6O3- — CID 163266268

IUPAC[5-[[2-[[3-(carboxymethyl)pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]-2-(methylamino)phenyl]methylideneazanide
SMILESCNc1ccc(C(=O)Nc2ccc3nc(CN4CCC(CC(=O)O)C4)[nH]c3c2)cc1C=[N-]
InChIInChI=1S/C23H25N6O3/c1-25-18-4-2-15(9-16(18)11-24)23(32)26-17-3-5-19-20(10-17)28-21(27-19)13-29-7-6-14(12-29)8-22(30)31/h2-5,9-11,14,25H,6-8,12-13H2,1H3,(H,26,32)(H,27,28)(H,30,31)/q-1
InChIKeyOVFJRSNFSMFOCL-UHFFFAOYSA-N
MW433.49 g/mol
LogP3.14
Rot. Bonds8

About [5-[[2-[[3-(carboxymethyl)pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]-2-(methylamino)phenyl]methylideneazanide

[5-[[2-[[3-(carboxymethyl)pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]-2-(methylamino)phenyl]methylideneazanide (PubChem CID 163266268) has the molecular formula C23H25N6O3- and a molecular weight of 433.49 g/mol. Its IUPAC name is [5-[[2-[[3-(carboxymethyl)pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]-2-(methylamino)phenyl]methylideneazanide.

Molecular Properties

Compound Name[5-[[2-[[3-(carboxymethyl)pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]-2-(methylamino)phenyl]methylideneazanide
PubChem CID163266268
Molecular FormulaC23H25N6O3-
Molecular Weight433.49 g/mol
Exact Mass433.20
IUPAC Name[5-[[2-[[3-(carboxymethyl)pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]-2-(methylamino)phenyl]methylideneazanide
SMILESCNc1ccc(C(=O)Nc2ccc3nc(CN4CCC(CC(=O)O)C4)[nH]c3c2)cc1C=[N-]
InChIInChI=1S/C23H25N6O3/c1-25-18-4-2-15(9-16(18)11-24)23(32)26-17-3-5-19-20(10-17)28-21(27-19)13-29-7-6-14(12-29)8-22(30)31/h2-5,9-11,14,25H,6-8,12-13H2,1H3,(H,26,32)(H,27,28)(H,30,31)/q-1
InChIKeyOVFJRSNFSMFOCL-UHFFFAOYSA-N
XLogP3.14
TPSA132.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[3-[2-[(3-amino-3-oxopropyl)amino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-3-methanimidoyl-4-(methylamino)benzamide
CID 163266383
4-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoic acid
CID 163266294
N-[2-[[3-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoylamino]ethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-3-methanimidoyl-4-(methylamino)benzamide
CID 167039324
methyl 3-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoate
CID 167508308
N-[2-[(4-methylpiperazin-1-yl)methyl]-3H-benzimidazol-5-yl]cyclopropanecarboxamide
CID 166197291
N-[2-[[3-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]ethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-methylindazole-5-carboxamide
CID 170426071
2-chloro-N-[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]pyridine-4-carboxamide
CID 47838444
N-[2-[(2-oxopyrrolidin-1-yl)methyl]-3H-benzimidazol-5-yl]isoquinoline-6-carboxamide
CID 172874701
N-[2-[[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-methylindazole-5-carboxamide
CID 170426102
N-[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]-3,5-bis(trifluoromethyl)benzamide
CID 60604198
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]benzamide
CID 154836812
N-[2-(aminomethyl)-3H-benzimidazol-5-yl]-3-fluoro-4-morpholin-4-ylbenzamide
CID 166261890

Frequently Asked Questions

What is the IUPAC name of [5-[[2-[[3-(carboxymethyl)pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]-2-(methylamino)phenyl]methylideneazanide?
The IUPAC name of [5-[[2-[[3-(carboxymethyl)pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]-2-(methylamino)phenyl]methylideneazanide (CID 163266268) is [5-[[2-[[3-(carboxymethyl)pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]-2-(methylamino)phenyl]methylideneazanide.
What is the SMILES notation for [5-[[2-[[3-(carboxymethyl)pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]-2-(methylamino)phenyl]methylideneazanide?
The canonical SMILES for [5-[[2-[[3-(carboxymethyl)pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]-2-(methylamino)phenyl]methylideneazanide is CNc1ccc(C(=O)Nc2ccc3nc(CN4CCC(CC(=O)O)C4)[nH]c3c2)cc1C=[N-].
What is the InChIKey of [5-[[2-[[3-(carboxymethyl)pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]-2-(methylamino)phenyl]methylideneazanide?
The InChIKey is OVFJRSNFSMFOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N6O3/c1-25-18-4-2-15(9-16(18)11-24)23(32)26-17-3-5-19-20(10-17)28-21(27-19)13-29-7-6-14(12-29)8-22(30)31/h2-5,9-11,14,25H,6-8,12-13H2,1H3,(H,26,32)(H,27,28)(H,30,31)/q-1.
What are the key properties of [5-[[2-[[3-(carboxymethyl)pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]-2-(methylamino)phenyl]methylideneazanide?
[5-[[2-[[3-(carboxymethyl)pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]-2-(methylamino)phenyl]methylideneazanide has a molecular weight of 433.49 g/mol, XLogP of 3.14, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[2-[[3-(carboxymethyl)pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]-2-(methylamino)phenyl]methylideneazanide is sourced from PubChem (CID 163266268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).