N-[1-[4-(3,4-dichlorophenyl)-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]butyl]piperidin-4-yl]-N-phenylpropanamide

C34H42Cl2N4O5 — CID 44536884

IUPACN-[1-[4-(3,4-dichlorophenyl)-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]butyl]piperidin-4-yl]-N-phenylpropanamide
SMILESCCC(=O)N(c1ccccc1)C1CCN(CCCC(NC(=O)Nc2cc(OC)c(OC)c(OC)c2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C34H42Cl2N4O5/c1-5-32(41)40(25-10-7-6-8-11-25)26-15-18-39(19-16-26)17-9-12-29(23-13-14-27(35)28(36)20-23)38-34(42)37-24-21-30(43-2)33(45-4)31(22-24)44-3/h6-8,10-11,13-14,20-22,26,29H,5,9,12,15-19H2,1-4H3,(H2,37,38,42)
InChIKeyOUIYXSOGPADYFB-UHFFFAOYSA-N
MW657.64 g/mol
LogP7.57
Rot. Bonds13

About N-[1-[4-(3,4-dichlorophenyl)-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]butyl]piperidin-4-yl]-N-phenylpropanamide

N-[1-[4-(3,4-dichlorophenyl)-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]butyl]piperidin-4-yl]-N-phenylpropanamide (PubChem CID 44536884) has the molecular formula C34H42Cl2N4O5 and a molecular weight of 657.64 g/mol. Its IUPAC name is N-[1-[4-(3,4-dichlorophenyl)-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]butyl]piperidin-4-yl]-N-phenylpropanamide.

Molecular Properties

Compound NameN-[1-[4-(3,4-dichlorophenyl)-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]butyl]piperidin-4-yl]-N-phenylpropanamide
PubChem CID44536884
Molecular FormulaC34H42Cl2N4O5
Molecular Weight657.64 g/mol
Exact Mass656.25
IUPAC NameN-[1-[4-(3,4-dichlorophenyl)-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]butyl]piperidin-4-yl]-N-phenylpropanamide
SMILESCCC(=O)N(c1ccccc1)C1CCN(CCCC(NC(=O)Nc2cc(OC)c(OC)c(OC)c2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C34H42Cl2N4O5/c1-5-32(41)40(25-10-7-6-8-11-25)26-15-18-39(19-16-26)17-9-12-29(23-13-14-27(35)28(36)20-23)38-34(42)37-24-21-30(43-2)33(45-4)31(22-24)44-3/h6-8,10-11,13-14,20-22,26,29H,5,9,12,15-19H2,1-4H3,(H2,37,38,42)
InChIKeyOUIYXSOGPADYFB-UHFFFAOYSA-N
XLogP7.57
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.64
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(3,4-dichlorophenyl)-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]butyl]piperidin-4-yl]-N-phenylpropanamide?
The IUPAC name of N-[1-[4-(3,4-dichlorophenyl)-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]butyl]piperidin-4-yl]-N-phenylpropanamide (CID 44536884) is N-[1-[4-(3,4-dichlorophenyl)-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]butyl]piperidin-4-yl]-N-phenylpropanamide.
What is the SMILES notation for N-[1-[4-(3,4-dichlorophenyl)-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]butyl]piperidin-4-yl]-N-phenylpropanamide?
The canonical SMILES for N-[1-[4-(3,4-dichlorophenyl)-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]butyl]piperidin-4-yl]-N-phenylpropanamide is CCC(=O)N(c1ccccc1)C1CCN(CCCC(NC(=O)Nc2cc(OC)c(OC)c(OC)c2)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of N-[1-[4-(3,4-dichlorophenyl)-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]butyl]piperidin-4-yl]-N-phenylpropanamide?
The InChIKey is OUIYXSOGPADYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42Cl2N4O5/c1-5-32(41)40(25-10-7-6-8-11-25)26-15-18-39(19-16-26)17-9-12-29(23-13-14-27(35)28(36)20-23)38-34(42)37-24-21-30(43-2)33(45-4)31(22-24)44-3/h6-8,10-11,13-14,20-22,26,29H,5,9,12,15-19H2,1-4H3,(H2,37,38,42).
What are the key properties of N-[1-[4-(3,4-dichlorophenyl)-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]butyl]piperidin-4-yl]-N-phenylpropanamide?
N-[1-[4-(3,4-dichlorophenyl)-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]butyl]piperidin-4-yl]-N-phenylpropanamide has a molecular weight of 657.64 g/mol, XLogP of 7.57, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(3,4-dichlorophenyl)-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]butyl]piperidin-4-yl]-N-phenylpropanamide is sourced from PubChem (CID 44536884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).