N-[2-[3-[methyl-[(4-phenoxyphenyl)methyl]amino]propoxy]-3-[methyl(propan-2-yl)carbamoyl]phenyl]pyridine-4-carboxamide

C34H38N4O4 — CID 56962240

IUPACN-[2-[3-[methyl-[(4-phenoxyphenyl)methyl]amino]propoxy]-3-[methyl(propan-2-yl)carbamoyl]phenyl]pyridine-4-carboxamide
SMILESCC(C)N(C)C(=O)c1cccc(NC(=O)c2ccncc2)c1OCCCN(C)Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C34H38N4O4/c1-25(2)38(4)34(40)30-12-8-13-31(36-33(39)27-18-20-35-21-19-27)32(30)41-23-9-22-37(3)24-26-14-16-29(17-15-26)42-28-10-6-5-7-11-28/h5-8,10-21,25H,9,22-24H2,1-4H3,(H,36,39)
InChIKeyJRDAUIDDLCUSAW-UHFFFAOYSA-N
MW566.70 g/mol
LogP6.51
Rot. Bonds13

About N-[2-[3-[methyl-[(4-phenoxyphenyl)methyl]amino]propoxy]-3-[methyl(propan-2-yl)carbamoyl]phenyl]pyridine-4-carboxamide

N-[2-[3-[methyl-[(4-phenoxyphenyl)methyl]amino]propoxy]-3-[methyl(propan-2-yl)carbamoyl]phenyl]pyridine-4-carboxamide (PubChem CID 56962240) has the molecular formula C34H38N4O4 and a molecular weight of 566.70 g/mol. Its IUPAC name is N-[2-[3-[methyl-[(4-phenoxyphenyl)methyl]amino]propoxy]-3-[methyl(propan-2-yl)carbamoyl]phenyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[3-[methyl-[(4-phenoxyphenyl)methyl]amino]propoxy]-3-[methyl(propan-2-yl)carbamoyl]phenyl]pyridine-4-carboxamide
PubChem CID56962240
Molecular FormulaC34H38N4O4
Molecular Weight566.70 g/mol
Exact Mass566.29
IUPAC NameN-[2-[3-[methyl-[(4-phenoxyphenyl)methyl]amino]propoxy]-3-[methyl(propan-2-yl)carbamoyl]phenyl]pyridine-4-carboxamide
SMILESCC(C)N(C)C(=O)c1cccc(NC(=O)c2ccncc2)c1OCCCN(C)Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C34H38N4O4/c1-25(2)38(4)34(40)30-12-8-13-31(36-33(39)27-18-20-35-21-19-27)32(30)41-23-9-22-37(3)24-26-14-16-29(17-15-26)42-28-10-6-5-7-11-28/h5-8,10-21,25H,9,22-24H2,1-4H3,(H,36,39)
InChIKeyJRDAUIDDLCUSAW-UHFFFAOYSA-N
XLogP6.51
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.70
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[methyl-[(4-phenoxyphenyl)methyl]amino]propoxy]-3-[methyl(propan-2-yl)carbamoyl]phenyl]pyridine-4-carboxamide?
The IUPAC name of N-[2-[3-[methyl-[(4-phenoxyphenyl)methyl]amino]propoxy]-3-[methyl(propan-2-yl)carbamoyl]phenyl]pyridine-4-carboxamide (CID 56962240) is N-[2-[3-[methyl-[(4-phenoxyphenyl)methyl]amino]propoxy]-3-[methyl(propan-2-yl)carbamoyl]phenyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[2-[3-[methyl-[(4-phenoxyphenyl)methyl]amino]propoxy]-3-[methyl(propan-2-yl)carbamoyl]phenyl]pyridine-4-carboxamide?
The canonical SMILES for N-[2-[3-[methyl-[(4-phenoxyphenyl)methyl]amino]propoxy]-3-[methyl(propan-2-yl)carbamoyl]phenyl]pyridine-4-carboxamide is CC(C)N(C)C(=O)c1cccc(NC(=O)c2ccncc2)c1OCCCN(C)Cc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of N-[2-[3-[methyl-[(4-phenoxyphenyl)methyl]amino]propoxy]-3-[methyl(propan-2-yl)carbamoyl]phenyl]pyridine-4-carboxamide?
The InChIKey is JRDAUIDDLCUSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O4/c1-25(2)38(4)34(40)30-12-8-13-31(36-33(39)27-18-20-35-21-19-27)32(30)41-23-9-22-37(3)24-26-14-16-29(17-15-26)42-28-10-6-5-7-11-28/h5-8,10-21,25H,9,22-24H2,1-4H3,(H,36,39).
What are the key properties of N-[2-[3-[methyl-[(4-phenoxyphenyl)methyl]amino]propoxy]-3-[methyl(propan-2-yl)carbamoyl]phenyl]pyridine-4-carboxamide?
N-[2-[3-[methyl-[(4-phenoxyphenyl)methyl]amino]propoxy]-3-[methyl(propan-2-yl)carbamoyl]phenyl]pyridine-4-carboxamide has a molecular weight of 566.70 g/mol, XLogP of 6.51, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[methyl-[(4-phenoxyphenyl)methyl]amino]propoxy]-3-[methyl(propan-2-yl)carbamoyl]phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 56962240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).