2-(2-aminoethyl)-N-[2-[4-[formyl-[2-[5-methoxy-2-(methylamino)phenyl]ethyl]amino]piperidin-1-yl]-2-oxoethyl]-7-methyl-3H-benzimidazole-5-carboxamide

C29H39N7O4 — CID 143776254

IUPAC2-(2-aminoethyl)-N-[2-[4-[formyl-[2-[5-methoxy-2-(methylamino)phenyl]ethyl]amino]piperidin-1-yl]-2-oxoethyl]-7-methyl-3H-benzimidazole-5-carboxamide
SMILESCNc1ccc(OC)cc1CCN(C=O)C1CCN(C(=O)CNC(=O)c2cc(C)c3nc(CCN)[nH]c3c2)CC1
InChIInChI=1S/C29H39N7O4/c1-19-14-21(16-25-28(19)34-26(33-25)6-10-30)29(39)32-17-27(38)35-12-8-22(9-13-35)36(18-37)11-7-20-15-23(40-3)4-5-24(20)31-2/h4-5,14-16,18,22,31H,6-13,17,30H2,1-3H3,(H,32,39)(H,33,34)
InChIKeyYQJOZKDOIICKGT-UHFFFAOYSA-N
MW549.68 g/mol
LogP1.84
Rot. Bonds12

About 2-(2-aminoethyl)-N-[2-[4-[formyl-[2-[5-methoxy-2-(methylamino)phenyl]ethyl]amino]piperidin-1-yl]-2-oxoethyl]-7-methyl-3H-benzimidazole-5-carboxamide

2-(2-aminoethyl)-N-[2-[4-[formyl-[2-[5-methoxy-2-(methylamino)phenyl]ethyl]amino]piperidin-1-yl]-2-oxoethyl]-7-methyl-3H-benzimidazole-5-carboxamide (PubChem CID 143776254) has the molecular formula C29H39N7O4 and a molecular weight of 549.68 g/mol. Its IUPAC name is 2-(2-aminoethyl)-N-[2-[4-[formyl-[2-[5-methoxy-2-(methylamino)phenyl]ethyl]amino]piperidin-1-yl]-2-oxoethyl]-7-methyl-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(2-aminoethyl)-N-[2-[4-[formyl-[2-[5-methoxy-2-(methylamino)phenyl]ethyl]amino]piperidin-1-yl]-2-oxoethyl]-7-methyl-3H-benzimidazole-5-carboxamide
PubChem CID143776254
Molecular FormulaC29H39N7O4
Molecular Weight549.68 g/mol
Exact Mass549.31
IUPAC Name2-(2-aminoethyl)-N-[2-[4-[formyl-[2-[5-methoxy-2-(methylamino)phenyl]ethyl]amino]piperidin-1-yl]-2-oxoethyl]-7-methyl-3H-benzimidazole-5-carboxamide
SMILESCNc1ccc(OC)cc1CCN(C=O)C1CCN(C(=O)CNC(=O)c2cc(C)c3nc(CCN)[nH]c3c2)CC1
InChIInChI=1S/C29H39N7O4/c1-19-14-21(16-25-28(19)34-26(33-25)6-10-30)29(39)32-17-27(38)35-12-8-22(9-13-35)36(18-37)11-7-20-15-23(40-3)4-5-24(20)31-2/h4-5,14-16,18,22,31H,6-13,17,30H2,1-3H3,(H,32,39)(H,33,34)
InChIKeyYQJOZKDOIICKGT-UHFFFAOYSA-N
XLogP1.84
TPSA145.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.68
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-N-[2-[4-[formyl-[2-[5-methoxy-2-(methylamino)phenyl]ethyl]amino]piperidin-1-yl]-2-oxoethyl]-7-methyl-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-(2-aminoethyl)-N-[2-[4-[formyl-[2-[5-methoxy-2-(methylamino)phenyl]ethyl]amino]piperidin-1-yl]-2-oxoethyl]-7-methyl-3H-benzimidazole-5-carboxamide (CID 143776254) is 2-(2-aminoethyl)-N-[2-[4-[formyl-[2-[5-methoxy-2-(methylamino)phenyl]ethyl]amino]piperidin-1-yl]-2-oxoethyl]-7-methyl-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(2-aminoethyl)-N-[2-[4-[formyl-[2-[5-methoxy-2-(methylamino)phenyl]ethyl]amino]piperidin-1-yl]-2-oxoethyl]-7-methyl-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-(2-aminoethyl)-N-[2-[4-[formyl-[2-[5-methoxy-2-(methylamino)phenyl]ethyl]amino]piperidin-1-yl]-2-oxoethyl]-7-methyl-3H-benzimidazole-5-carboxamide is CNc1ccc(OC)cc1CCN(C=O)C1CCN(C(=O)CNC(=O)c2cc(C)c3nc(CCN)[nH]c3c2)CC1.
What is the InChIKey of 2-(2-aminoethyl)-N-[2-[4-[formyl-[2-[5-methoxy-2-(methylamino)phenyl]ethyl]amino]piperidin-1-yl]-2-oxoethyl]-7-methyl-3H-benzimidazole-5-carboxamide?
The InChIKey is YQJOZKDOIICKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N7O4/c1-19-14-21(16-25-28(19)34-26(33-25)6-10-30)29(39)32-17-27(38)35-12-8-22(9-13-35)36(18-37)11-7-20-15-23(40-3)4-5-24(20)31-2/h4-5,14-16,18,22,31H,6-13,17,30H2,1-3H3,(H,32,39)(H,33,34).
What are the key properties of 2-(2-aminoethyl)-N-[2-[4-[formyl-[2-[5-methoxy-2-(methylamino)phenyl]ethyl]amino]piperidin-1-yl]-2-oxoethyl]-7-methyl-3H-benzimidazole-5-carboxamide?
2-(2-aminoethyl)-N-[2-[4-[formyl-[2-[5-methoxy-2-(methylamino)phenyl]ethyl]amino]piperidin-1-yl]-2-oxoethyl]-7-methyl-3H-benzimidazole-5-carboxamide has a molecular weight of 549.68 g/mol, XLogP of 1.84, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-N-[2-[4-[formyl-[2-[5-methoxy-2-(methylamino)phenyl]ethyl]amino]piperidin-1-yl]-2-oxoethyl]-7-methyl-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 143776254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).