N-(1-benzylpiperidin-4-yl)-N'-[4-(cyclopropanecarbonylamino)-2,5-dimethoxyphenyl]butanediamide

C28H36N4O5 — CID 1139154

IUPACN-(1-benzylpiperidin-4-yl)-N'-[4-(cyclopropanecarbonylamino)-2,5-dimethoxyphenyl]butanediamide
SMILESCOc1cc(NC(=O)C2CC2)c(OC)cc1NC(=O)CCC(=O)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C28H36N4O5/c1-36-24-17-23(31-28(35)20-8-9-20)25(37-2)16-22(24)30-27(34)11-10-26(33)29-21-12-14-32(15-13-21)18-19-6-4-3-5-7-19/h3-7,16-17,20-21H,8-15,18H2,1-2H3,(H,29,33)(H,30,34)(H,31,35)
InChIKeyXLZIIBHSDCHLLR-UHFFFAOYSA-N
MW508.62 g/mol
LogP3.55
Rot. Bonds11

About N-(1-benzylpiperidin-4-yl)-N'-[4-(cyclopropanecarbonylamino)-2,5-dimethoxyphenyl]butanediamide

N-(1-benzylpiperidin-4-yl)-N'-[4-(cyclopropanecarbonylamino)-2,5-dimethoxyphenyl]butanediamide (PubChem CID 1139154) has the molecular formula C28H36N4O5 and a molecular weight of 508.62 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-N'-[4-(cyclopropanecarbonylamino)-2,5-dimethoxyphenyl]butanediamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-N'-[4-(cyclopropanecarbonylamino)-2,5-dimethoxyphenyl]butanediamide
PubChem CID1139154
Molecular FormulaC28H36N4O5
Molecular Weight508.62 g/mol
Exact Mass508.27
IUPAC NameN-(1-benzylpiperidin-4-yl)-N'-[4-(cyclopropanecarbonylamino)-2,5-dimethoxyphenyl]butanediamide
SMILESCOc1cc(NC(=O)C2CC2)c(OC)cc1NC(=O)CCC(=O)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C28H36N4O5/c1-36-24-17-23(31-28(35)20-8-9-20)25(37-2)16-22(24)30-27(34)11-10-26(33)29-21-12-14-32(15-13-21)18-19-6-4-3-5-7-19/h3-7,16-17,20-21H,8-15,18H2,1-2H3,(H,29,33)(H,30,34)(H,31,35)
InChIKeyXLZIIBHSDCHLLR-UHFFFAOYSA-N
XLogP3.55
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-N'-[4-(cyclopropanecarbonylamino)-2,5-dimethoxyphenyl]butanediamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-N'-[4-(cyclopropanecarbonylamino)-2,5-dimethoxyphenyl]butanediamide (CID 1139154) is N-(1-benzylpiperidin-4-yl)-N'-[4-(cyclopropanecarbonylamino)-2,5-dimethoxyphenyl]butanediamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-N'-[4-(cyclopropanecarbonylamino)-2,5-dimethoxyphenyl]butanediamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-N'-[4-(cyclopropanecarbonylamino)-2,5-dimethoxyphenyl]butanediamide is COc1cc(NC(=O)C2CC2)c(OC)cc1NC(=O)CCC(=O)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-N'-[4-(cyclopropanecarbonylamino)-2,5-dimethoxyphenyl]butanediamide?
The InChIKey is XLZIIBHSDCHLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O5/c1-36-24-17-23(31-28(35)20-8-9-20)25(37-2)16-22(24)30-27(34)11-10-26(33)29-21-12-14-32(15-13-21)18-19-6-4-3-5-7-19/h3-7,16-17,20-21H,8-15,18H2,1-2H3,(H,29,33)(H,30,34)(H,31,35).
What are the key properties of N-(1-benzylpiperidin-4-yl)-N'-[4-(cyclopropanecarbonylamino)-2,5-dimethoxyphenyl]butanediamide?
N-(1-benzylpiperidin-4-yl)-N'-[4-(cyclopropanecarbonylamino)-2,5-dimethoxyphenyl]butanediamide has a molecular weight of 508.62 g/mol, XLogP of 3.55, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-N'-[4-(cyclopropanecarbonylamino)-2,5-dimethoxyphenyl]butanediamide is sourced from PubChem (CID 1139154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).