N-(2,4-dimethoxyphenyl)-4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]piperazine-1-carboxamide

C31H46FN5O4 — CID 5238210

IUPACN-(2,4-dimethoxyphenyl)-4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]piperazine-1-carboxamide
SMILESCCCCCCCCNC(=O)N(CCN1CCN(C(=O)Nc2ccc(OC)cc2OC)CC1)Cc1ccc(F)cc1
InChIInChI=1S/C31H46FN5O4/c1-4-5-6-7-8-9-16-33-30(38)37(24-25-10-12-26(32)13-11-25)22-19-35-17-20-36(21-18-35)31(39)34-28-15-14-27(40-2)23-29(28)41-3/h10-15,23H,4-9,16-22,24H2,1-3H3,(H,33,38)(H,34,39)
InChIKeyDDFQDQXUOVRUGM-UHFFFAOYSA-N
MW571.74 g/mol
LogP5.56
Rot. Bonds15

About N-(2,4-dimethoxyphenyl)-4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]piperazine-1-carboxamide

N-(2,4-dimethoxyphenyl)-4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]piperazine-1-carboxamide (PubChem CID 5238210) has the molecular formula C31H46FN5O4 and a molecular weight of 571.74 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]piperazine-1-carboxamide
PubChem CID5238210
Molecular FormulaC31H46FN5O4
Molecular Weight571.74 g/mol
Exact Mass571.35
IUPAC NameN-(2,4-dimethoxyphenyl)-4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]piperazine-1-carboxamide
SMILESCCCCCCCCNC(=O)N(CCN1CCN(C(=O)Nc2ccc(OC)cc2OC)CC1)Cc1ccc(F)cc1
InChIInChI=1S/C31H46FN5O4/c1-4-5-6-7-8-9-16-33-30(38)37(24-25-10-12-26(32)13-11-25)22-19-35-17-20-36(21-18-35)31(39)34-28-15-14-27(40-2)23-29(28)41-3/h10-15,23H,4-9,16-22,24H2,1-3H3,(H,33,38)(H,34,39)
InChIKeyDDFQDQXUOVRUGM-UHFFFAOYSA-N
XLogP5.56
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.74
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-{(1R,2S)-2-[(S)-3-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-3-(4-methoxy-phenyl)-urea
CID 11363006
3-(4-Fluoro-phenyl)-N-{4-[4-(2-methoxy-phenyl)-piperazin-1-yl]-butyl}-acrylamide
CID 11761412
1-(2,4-Dimethoxyphenyl)-3-(4-fluorobenzyl)thiourea
CID 800365
N-(2-methoxyphenyl)-N'-(2-phenylethyl)urea
CID 853786
N-(2,4-dimethoxyphenyl)-6-methyl-3,4-dihydro-2H-quinoline-1-carboxamide
CID 2211212
4-(2-methoxyphenyl)-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]piperazine-1-carboxamide
CID 1328402
6-fluoro-N-(2-methoxyphenyl)-2-methyl-3,4-dihydroquinoline-1(2H)-carboxamide
CID 2897839
N-(2,4-dimethoxyphenyl)-3-[4-(2-fluorophenyl)piperazin-1-yl]propanamide
CID 3145297
N-(4-ethylphenyl)-N'-{2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl}urea
CID 22430380
1-{(1R,2S)-2-[(S)-3-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-3-(2-methoxy-phenyl)-urea
CID 11363005
1-(2,4-Dimethoxyphenyl)-3-(4-(4-(2-isopropoxyphenyl)piperazin-1-yl)cyclohexyl)urea
CID 16041090
1-(3-Fluorobenzyl)-3-(4-(4-(2-isopropoxyphenyl)piperazin-1-yl)cyclohexyl)urea
CID 16041091

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]piperazine-1-carboxamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]piperazine-1-carboxamide (CID 5238210) is N-(2,4-dimethoxyphenyl)-4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]piperazine-1-carboxamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]piperazine-1-carboxamide is CCCCCCCCNC(=O)N(CCN1CCN(C(=O)Nc2ccc(OC)cc2OC)CC1)Cc1ccc(F)cc1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]piperazine-1-carboxamide?
The InChIKey is DDFQDQXUOVRUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46FN5O4/c1-4-5-6-7-8-9-16-33-30(38)37(24-25-10-12-26(32)13-11-25)22-19-35-17-20-36(21-18-35)31(39)34-28-15-14-27(40-2)23-29(28)41-3/h10-15,23H,4-9,16-22,24H2,1-3H3,(H,33,38)(H,34,39).
What are the key properties of N-(2,4-dimethoxyphenyl)-4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]piperazine-1-carboxamide?
N-(2,4-dimethoxyphenyl)-4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]piperazine-1-carboxamide has a molecular weight of 571.74 g/mol, XLogP of 5.56, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 5238210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).