N-[3-[(4-amino-3-methylpiperidin-1-yl)methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide

C31H35N5O2 — CID 135331301

IUPACN-[3-[(4-amino-3-methylpiperidin-1-yl)methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide
SMILESCc1cn(-c2cc(CN3CCC(N)C(C)C3)cc(NC(=O)c3ccc(C)c(Oc4ccccc4)c3)c2)cn1
InChIInChI=1S/C31H35N5O2/c1-21-9-10-25(15-30(21)38-28-7-5-4-6-8-28)31(37)34-26-13-24(19-35-12-11-29(32)22(2)17-35)14-27(16-26)36-18-23(3)33-20-36/h4-10,13-16,18,20,22,29H,11-12,17,19,32H2,1-3H3,(H,34,37)
InChIKeyNVCXELXDQDEDLW-UHFFFAOYSA-N
MW509.65 g/mol
LogP5.70
Rot. Bonds7

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

N-[3-[(4-amino-3-methylpiperidin-1-yl)methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide (PubChem CID 135331301) has the molecular formula C31H35N5O2 and a molecular weight of 509.65 g/mol. Its IUPAC name is N-[3-[(4-amino-3-methylpiperidin-1-yl)methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide.

Molecular Properties

Compound NameN-[3-[(4-amino-3-methylpiperidin-1-yl)methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide
PubChem CID135331301
Molecular FormulaC31H35N5O2
Molecular Weight509.65 g/mol
Exact Mass509.28
IUPAC NameN-[3-[(4-amino-3-methylpiperidin-1-yl)methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide
SMILESCc1cn(-c2cc(CN3CCC(N)C(C)C3)cc(NC(=O)c3ccc(C)c(Oc4ccccc4)c3)c2)cn1
InChIInChI=1S/C31H35N5O2/c1-21-9-10-25(15-30(21)38-28-7-5-4-6-8-28)31(37)34-26-13-24(19-35-12-11-29(32)22(2)17-35)14-27(16-26)36-18-23(3)33-20-36/h4-10,13-16,18,20,22,29H,11-12,17,19,32H2,1-3H3,(H,34,37)
InChIKeyNVCXELXDQDEDLW-UHFFFAOYSA-N
XLogP5.70
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.65
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-amino-3-methylpiperidin-1-yl)methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide?
The IUPAC name of N-[3-[(4-amino-3-methylpiperidin-1-yl)methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide (CID 135331301) is N-[3-[(4-amino-3-methylpiperidin-1-yl)methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide.
What is the SMILES notation for N-[3-[(4-amino-3-methylpiperidin-1-yl)methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide?
The canonical SMILES for N-[3-[(4-amino-3-methylpiperidin-1-yl)methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide is Cc1cn(-c2cc(CN3CCC(N)C(C)C3)cc(NC(=O)c3ccc(C)c(Oc4ccccc4)c3)c2)cn1.
What is the InChIKey of N-[3-[(4-amino-3-methylpiperidin-1-yl)methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide?
The InChIKey is NVCXELXDQDEDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O2/c1-21-9-10-25(15-30(21)38-28-7-5-4-6-8-28)31(37)34-26-13-24(19-35-12-11-29(32)22(2)17-35)14-27(16-26)36-18-23(3)33-20-36/h4-10,13-16,18,20,22,29H,11-12,17,19,32H2,1-3H3,(H,34,37).
What are the key properties of N-[3-[(4-amino-3-methylpiperidin-1-yl)methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide?
N-[3-[(4-amino-3-methylpiperidin-1-yl)methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide has a molecular weight of 509.65 g/mol, XLogP of 5.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-amino-3-methylpiperidin-1-yl)methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide is sourced from PubChem (CID 135331301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).