N-[3-[(4-amino-3-methylpiperidin-1-yl)methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenylmethoxybenzamide

C33H38N4O2 — CID 158660271

IUPACN-[3-[(4-amino-3-methylpiperidin-1-yl)methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenylmethoxybenzamide
SMILESCc1ccn(-c2cc(CN3CCC(N)C(C)C3)cc(NC(=O)c3ccc(C)c(OCc4ccccc4)c3)c2)c1
InChIInChI=1S/C33H38N4O2/c1-23-11-14-37(19-23)30-16-27(21-36-13-12-31(34)25(3)20-36)15-29(18-30)35-33(38)28-10-9-24(2)32(17-28)39-22-26-7-5-4-6-8-26/h4-11,14-19,25,31H,12-13,20-22,34H2,1-3H3,(H,35,38)
InChIKeyNPWBRADUTXEVOS-UHFFFAOYSA-N
MW522.69 g/mol
LogP6.09
Rot. Bonds8

About N-[3-[(4-amino-3-methylpiperidin-1-yl)methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenylmethoxybenzamide

N-[3-[(4-amino-3-methylpiperidin-1-yl)methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenylmethoxybenzamide (PubChem CID 158660271) has the molecular formula C33H38N4O2 and a molecular weight of 522.69 g/mol. Its IUPAC name is N-[3-[(4-amino-3-methylpiperidin-1-yl)methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[3-[(4-amino-3-methylpiperidin-1-yl)methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenylmethoxybenzamide
PubChem CID158660271
Molecular FormulaC33H38N4O2
Molecular Weight522.69 g/mol
Exact Mass522.30
IUPAC NameN-[3-[(4-amino-3-methylpiperidin-1-yl)methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenylmethoxybenzamide
SMILESCc1ccn(-c2cc(CN3CCC(N)C(C)C3)cc(NC(=O)c3ccc(C)c(OCc4ccccc4)c3)c2)c1
InChIInChI=1S/C33H38N4O2/c1-23-11-14-37(19-23)30-16-27(21-36-13-12-31(34)25(3)20-36)15-29(18-30)35-33(38)28-10-9-24(2)32(17-28)39-22-26-7-5-4-6-8-26/h4-11,14-19,25,31H,12-13,20-22,34H2,1-3H3,(H,35,38)
InChIKeyNPWBRADUTXEVOS-UHFFFAOYSA-N
XLogP6.09
TPSA72.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.69
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-amino-3-methylpiperidin-1-yl)methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenylmethoxybenzamide?
The IUPAC name of N-[3-[(4-amino-3-methylpiperidin-1-yl)methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenylmethoxybenzamide (CID 158660271) is N-[3-[(4-amino-3-methylpiperidin-1-yl)methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenylmethoxybenzamide.
What is the SMILES notation for N-[3-[(4-amino-3-methylpiperidin-1-yl)methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenylmethoxybenzamide?
The canonical SMILES for N-[3-[(4-amino-3-methylpiperidin-1-yl)methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenylmethoxybenzamide is Cc1ccn(-c2cc(CN3CCC(N)C(C)C3)cc(NC(=O)c3ccc(C)c(OCc4ccccc4)c3)c2)c1.
What is the InChIKey of N-[3-[(4-amino-3-methylpiperidin-1-yl)methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenylmethoxybenzamide?
The InChIKey is NPWBRADUTXEVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O2/c1-23-11-14-37(19-23)30-16-27(21-36-13-12-31(34)25(3)20-36)15-29(18-30)35-33(38)28-10-9-24(2)32(17-28)39-22-26-7-5-4-6-8-26/h4-11,14-19,25,31H,12-13,20-22,34H2,1-3H3,(H,35,38).
What are the key properties of N-[3-[(4-amino-3-methylpiperidin-1-yl)methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenylmethoxybenzamide?
N-[3-[(4-amino-3-methylpiperidin-1-yl)methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenylmethoxybenzamide has a molecular weight of 522.69 g/mol, XLogP of 6.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-amino-3-methylpiperidin-1-yl)methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenylmethoxybenzamide is sourced from PubChem (CID 158660271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).