N-[1-[2-[4-(2,4-dimethoxyphenyl)piperidin-1-yl]ethyl]piperidin-4-yl]-3-pyridin-4-ylbenzamide

C32H40N4O3 — CID 44528827

IUPACN-[1-[2-[4-(2,4-dimethoxyphenyl)piperidin-1-yl]ethyl]piperidin-4-yl]-3-pyridin-4-ylbenzamide
SMILESCOc1ccc(C2CCN(CCN3CCC(NC(=O)c4cccc(-c5ccncc5)c4)CC3)CC2)c(OC)c1
InChIInChI=1S/C32H40N4O3/c1-38-29-6-7-30(31(23-29)39-2)25-10-16-35(17-11-25)20-21-36-18-12-28(13-19-36)34-32(37)27-5-3-4-26(22-27)24-8-14-33-15-9-24/h3-9,14-15,22-23,25,28H,10-13,16-21H2,1-2H3,(H,34,37)
InChIKeyXGHMBTNYMMKXSQ-UHFFFAOYSA-N
MW528.70 g/mol
LogP4.84
Rot. Bonds9

About N-[1-[2-[4-(2,4-dimethoxyphenyl)piperidin-1-yl]ethyl]piperidin-4-yl]-3-pyridin-4-ylbenzamide

N-[1-[2-[4-(2,4-dimethoxyphenyl)piperidin-1-yl]ethyl]piperidin-4-yl]-3-pyridin-4-ylbenzamide (PubChem CID 44528827) has the molecular formula C32H40N4O3 and a molecular weight of 528.70 g/mol. Its IUPAC name is N-[1-[2-[4-(2,4-dimethoxyphenyl)piperidin-1-yl]ethyl]piperidin-4-yl]-3-pyridin-4-ylbenzamide.

Molecular Properties

Compound NameN-[1-[2-[4-(2,4-dimethoxyphenyl)piperidin-1-yl]ethyl]piperidin-4-yl]-3-pyridin-4-ylbenzamide
PubChem CID44528827
Molecular FormulaC32H40N4O3
Molecular Weight528.70 g/mol
Exact Mass528.31
IUPAC NameN-[1-[2-[4-(2,4-dimethoxyphenyl)piperidin-1-yl]ethyl]piperidin-4-yl]-3-pyridin-4-ylbenzamide
SMILESCOc1ccc(C2CCN(CCN3CCC(NC(=O)c4cccc(-c5ccncc5)c4)CC3)CC2)c(OC)c1
InChIInChI=1S/C32H40N4O3/c1-38-29-6-7-30(31(23-29)39-2)25-10-16-35(17-11-25)20-21-36-18-12-28(13-19-36)34-32(37)27-5-3-4-26(22-27)24-8-14-33-15-9-24/h3-9,14-15,22-23,25,28H,10-13,16-21H2,1-2H3,(H,34,37)
InChIKeyXGHMBTNYMMKXSQ-UHFFFAOYSA-N
XLogP4.84
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.70
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[4-(2,4-dimethoxyphenyl)piperidin-1-yl]ethyl]piperidin-4-yl]-3-pyridin-4-ylbenzamide?
The IUPAC name of N-[1-[2-[4-(2,4-dimethoxyphenyl)piperidin-1-yl]ethyl]piperidin-4-yl]-3-pyridin-4-ylbenzamide (CID 44528827) is N-[1-[2-[4-(2,4-dimethoxyphenyl)piperidin-1-yl]ethyl]piperidin-4-yl]-3-pyridin-4-ylbenzamide.
What is the SMILES notation for N-[1-[2-[4-(2,4-dimethoxyphenyl)piperidin-1-yl]ethyl]piperidin-4-yl]-3-pyridin-4-ylbenzamide?
The canonical SMILES for N-[1-[2-[4-(2,4-dimethoxyphenyl)piperidin-1-yl]ethyl]piperidin-4-yl]-3-pyridin-4-ylbenzamide is COc1ccc(C2CCN(CCN3CCC(NC(=O)c4cccc(-c5ccncc5)c4)CC3)CC2)c(OC)c1.
What is the InChIKey of N-[1-[2-[4-(2,4-dimethoxyphenyl)piperidin-1-yl]ethyl]piperidin-4-yl]-3-pyridin-4-ylbenzamide?
The InChIKey is XGHMBTNYMMKXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O3/c1-38-29-6-7-30(31(23-29)39-2)25-10-16-35(17-11-25)20-21-36-18-12-28(13-19-36)34-32(37)27-5-3-4-26(22-27)24-8-14-33-15-9-24/h3-9,14-15,22-23,25,28H,10-13,16-21H2,1-2H3,(H,34,37).
What are the key properties of N-[1-[2-[4-(2,4-dimethoxyphenyl)piperidin-1-yl]ethyl]piperidin-4-yl]-3-pyridin-4-ylbenzamide?
N-[1-[2-[4-(2,4-dimethoxyphenyl)piperidin-1-yl]ethyl]piperidin-4-yl]-3-pyridin-4-ylbenzamide has a molecular weight of 528.70 g/mol, XLogP of 4.84, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[4-(2,4-dimethoxyphenyl)piperidin-1-yl]ethyl]piperidin-4-yl]-3-pyridin-4-ylbenzamide is sourced from PubChem (CID 44528827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).