N-[1-(1H-benzimidazol-2-yl)-2-[2-(piperidin-1-ylmethyl)phenyl]ethyl]-N-butyl-4-(ethylaminomethyl)benzamide

C35H45N5O — CID 22393939

IUPACN-[1-(1H-benzimidazol-2-yl)-2-[2-(piperidin-1-ylmethyl)phenyl]ethyl]-N-butyl-4-(ethylaminomethyl)benzamide
SMILESCCCCN(C(=O)c1ccc(CNCC)cc1)C(Cc1ccccc1CN1CCCCC1)c1nc2ccccc2[nH]1
InChIInChI=1S/C35H45N5O/c1-3-5-23-40(35(41)28-19-17-27(18-20-28)25-36-4-2)33(34-37-31-15-9-10-16-32(31)38-34)24-29-13-7-8-14-30(29)26-39-21-11-6-12-22-39/h7-10,13-20,33,36H,3-6,11-12,21-26H2,1-2H3,(H,37,38)
InChIKeyKDBZAERITVWEOY-UHFFFAOYSA-N
MW551.78 g/mol
LogP6.88
Rot. Bonds13

About N-[1-(1H-benzimidazol-2-yl)-2-[2-(piperidin-1-ylmethyl)phenyl]ethyl]-N-butyl-4-(ethylaminomethyl)benzamide

N-[1-(1H-benzimidazol-2-yl)-2-[2-(piperidin-1-ylmethyl)phenyl]ethyl]-N-butyl-4-(ethylaminomethyl)benzamide (PubChem CID 22393939) has the molecular formula C35H45N5O and a molecular weight of 551.78 g/mol. Its IUPAC name is N-[1-(1H-benzimidazol-2-yl)-2-[2-(piperidin-1-ylmethyl)phenyl]ethyl]-N-butyl-4-(ethylaminomethyl)benzamide.

Molecular Properties

Compound NameN-[1-(1H-benzimidazol-2-yl)-2-[2-(piperidin-1-ylmethyl)phenyl]ethyl]-N-butyl-4-(ethylaminomethyl)benzamide
PubChem CID22393939
Molecular FormulaC35H45N5O
Molecular Weight551.78 g/mol
Exact Mass551.36
IUPAC NameN-[1-(1H-benzimidazol-2-yl)-2-[2-(piperidin-1-ylmethyl)phenyl]ethyl]-N-butyl-4-(ethylaminomethyl)benzamide
SMILESCCCCN(C(=O)c1ccc(CNCC)cc1)C(Cc1ccccc1CN1CCCCC1)c1nc2ccccc2[nH]1
InChIInChI=1S/C35H45N5O/c1-3-5-23-40(35(41)28-19-17-27(18-20-28)25-36-4-2)33(34-37-31-15-9-10-16-32(31)38-34)24-29-13-7-8-14-30(29)26-39-21-11-6-12-22-39/h7-10,13-20,33,36H,3-6,11-12,21-26H2,1-2H3,(H,37,38)
InChIKeyKDBZAERITVWEOY-UHFFFAOYSA-N
XLogP6.88
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.78
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-benzimidazol-2-yl)-2-[2-(piperidin-1-ylmethyl)phenyl]ethyl]-N-butyl-4-(ethylaminomethyl)benzamide?
The IUPAC name of N-[1-(1H-benzimidazol-2-yl)-2-[2-(piperidin-1-ylmethyl)phenyl]ethyl]-N-butyl-4-(ethylaminomethyl)benzamide (CID 22393939) is N-[1-(1H-benzimidazol-2-yl)-2-[2-(piperidin-1-ylmethyl)phenyl]ethyl]-N-butyl-4-(ethylaminomethyl)benzamide.
What is the SMILES notation for N-[1-(1H-benzimidazol-2-yl)-2-[2-(piperidin-1-ylmethyl)phenyl]ethyl]-N-butyl-4-(ethylaminomethyl)benzamide?
The canonical SMILES for N-[1-(1H-benzimidazol-2-yl)-2-[2-(piperidin-1-ylmethyl)phenyl]ethyl]-N-butyl-4-(ethylaminomethyl)benzamide is CCCCN(C(=O)c1ccc(CNCC)cc1)C(Cc1ccccc1CN1CCCCC1)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[1-(1H-benzimidazol-2-yl)-2-[2-(piperidin-1-ylmethyl)phenyl]ethyl]-N-butyl-4-(ethylaminomethyl)benzamide?
The InChIKey is KDBZAERITVWEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N5O/c1-3-5-23-40(35(41)28-19-17-27(18-20-28)25-36-4-2)33(34-37-31-15-9-10-16-32(31)38-34)24-29-13-7-8-14-30(29)26-39-21-11-6-12-22-39/h7-10,13-20,33,36H,3-6,11-12,21-26H2,1-2H3,(H,37,38).
What are the key properties of N-[1-(1H-benzimidazol-2-yl)-2-[2-(piperidin-1-ylmethyl)phenyl]ethyl]-N-butyl-4-(ethylaminomethyl)benzamide?
N-[1-(1H-benzimidazol-2-yl)-2-[2-(piperidin-1-ylmethyl)phenyl]ethyl]-N-butyl-4-(ethylaminomethyl)benzamide has a molecular weight of 551.78 g/mol, XLogP of 6.88, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-benzimidazol-2-yl)-2-[2-(piperidin-1-ylmethyl)phenyl]ethyl]-N-butyl-4-(ethylaminomethyl)benzamide is sourced from PubChem (CID 22393939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).