4-[4-[[4-[2-methoxy-4-(pentylcarbamoylamino)phenoxy]phenyl]-(2-methylpropyl)carbamoyl]phenoxy]piperidine-1-carboxylic acid

C36H46N4O7 — CID 69144691

IUPAC4-[4-[[4-[2-methoxy-4-(pentylcarbamoylamino)phenoxy]phenyl]-(2-methylpropyl)carbamoyl]phenoxy]piperidine-1-carboxylic acid
SMILESCCCCCNC(=O)Nc1ccc(Oc2ccc(N(CC(C)C)C(=O)c3ccc(OC4CCN(C(=O)O)CC4)cc3)cc2)c(OC)c1
InChIInChI=1S/C36H46N4O7/c1-5-6-7-20-37-35(42)38-27-10-17-32(33(23-27)45-4)47-30-15-11-28(12-16-30)40(24-25(2)3)34(41)26-8-13-29(14-9-26)46-31-18-21-39(22-19-31)36(43)44/h8-17,23,25,31H,5-7,18-22,24H2,1-4H3,(H,43,44)(H2,37,38,42)
InChIKeyDMFNXSCRPGEYNS-UHFFFAOYSA-N
MW646.78 g/mol
LogP7.62
Rot. Bonds14

About 4-[4-[[4-[2-methoxy-4-(pentylcarbamoylamino)phenoxy]phenyl]-(2-methylpropyl)carbamoyl]phenoxy]piperidine-1-carboxylic acid

4-[4-[[4-[2-methoxy-4-(pentylcarbamoylamino)phenoxy]phenyl]-(2-methylpropyl)carbamoyl]phenoxy]piperidine-1-carboxylic acid (PubChem CID 69144691) has the molecular formula C36H46N4O7 and a molecular weight of 646.78 g/mol. Its IUPAC name is 4-[4-[[4-[2-methoxy-4-(pentylcarbamoylamino)phenoxy]phenyl]-(2-methylpropyl)carbamoyl]phenoxy]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[4-[2-methoxy-4-(pentylcarbamoylamino)phenoxy]phenyl]-(2-methylpropyl)carbamoyl]phenoxy]piperidine-1-carboxylic acid
PubChem CID69144691
Molecular FormulaC36H46N4O7
Molecular Weight646.78 g/mol
Exact Mass646.34
IUPAC Name4-[4-[[4-[2-methoxy-4-(pentylcarbamoylamino)phenoxy]phenyl]-(2-methylpropyl)carbamoyl]phenoxy]piperidine-1-carboxylic acid
SMILESCCCCCNC(=O)Nc1ccc(Oc2ccc(N(CC(C)C)C(=O)c3ccc(OC4CCN(C(=O)O)CC4)cc3)cc2)c(OC)c1
InChIInChI=1S/C36H46N4O7/c1-5-6-7-20-37-35(42)38-27-10-17-32(33(23-27)45-4)47-30-15-11-28(12-16-30)40(24-25(2)3)34(41)26-8-13-29(14-9-26)46-31-18-21-39(22-19-31)36(43)44/h8-17,23,25,31H,5-7,18-22,24H2,1-4H3,(H,43,44)(H2,37,38,42)
InChIKeyDMFNXSCRPGEYNS-UHFFFAOYSA-N
XLogP7.62
TPSA129.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.78
LogP ≤ 57.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-methoxy-4-(pentylcarbamoylamino)phenoxy]phenyl]-4-(1-propan-2-ylpiperidin-4-yl)oxybenzamide
CID 69143425
4-(1-butylpiperidin-4-yl)oxy-N-[4-[2-ethoxy-4-(pentylcarbamoylamino)phenoxy]phenyl]-N-(2-methoxyethyl)benzamide
CID 69145220
N-[4-[1-(4-hydroxybutyl)piperidin-4-yl]oxyphenyl]-N-[4-[2-methoxy-4-(pentylcarbamoylamino)phenoxy]phenyl]acetamide
CID 69144842
4-(1-butylpiperidin-4-yl)oxy-N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-N-(4,4,4-trifluorobutyl)benzamide;4-(1-butylpiperidin-4-yl)oxy-N-[4-[4-(pentan-3-ylcarbamoylamino)-2-propan-2-ylphenoxy]phenyl]benzamide
CID 87721208
4-[4-[4-[[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]-phenylcarbamoyl]phenoxy]piperidin-1-yl]butyl acetate
CID 91347499
4-(1-butylpiperidin-4-yl)oxy-N-[4-[2,5-difluoro-4-(pentylcarbamoylamino)phenoxy]phenyl]benzamide
CID 69143674
N-[3-methyl-4-[3-(pentylcarbamoylamino)phenoxy]phenyl]-4-(1-propan-2-ylpiperidin-3-yl)oxybenzamide
CID 69144788
1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-3-pentylurea
CID 58707707
2-methoxy-4-(3-methylbutylcarbamoylamino)benzoic acid
CID 107209358
N-[1-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]piperidin-4-yl]oxybenzamide
CID 87637798
4-[(1-butylpiperidin-4-yl)-methylamino]-N-[4-[3-fluoro-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide;4-(1-butylpiperidin-4-yl)oxy-2-chloro-N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide
CID 87713822
1-dodecyl-3-(4-methoxyphenyl)urea
CID 172727415

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[2-methoxy-4-(pentylcarbamoylamino)phenoxy]phenyl]-(2-methylpropyl)carbamoyl]phenoxy]piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-[[4-[2-methoxy-4-(pentylcarbamoylamino)phenoxy]phenyl]-(2-methylpropyl)carbamoyl]phenoxy]piperidine-1-carboxylic acid (CID 69144691) is 4-[4-[[4-[2-methoxy-4-(pentylcarbamoylamino)phenoxy]phenyl]-(2-methylpropyl)carbamoyl]phenoxy]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[[4-[2-methoxy-4-(pentylcarbamoylamino)phenoxy]phenyl]-(2-methylpropyl)carbamoyl]phenoxy]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-[[4-[2-methoxy-4-(pentylcarbamoylamino)phenoxy]phenyl]-(2-methylpropyl)carbamoyl]phenoxy]piperidine-1-carboxylic acid is CCCCCNC(=O)Nc1ccc(Oc2ccc(N(CC(C)C)C(=O)c3ccc(OC4CCN(C(=O)O)CC4)cc3)cc2)c(OC)c1.
What is the InChIKey of 4-[4-[[4-[2-methoxy-4-(pentylcarbamoylamino)phenoxy]phenyl]-(2-methylpropyl)carbamoyl]phenoxy]piperidine-1-carboxylic acid?
The InChIKey is DMFNXSCRPGEYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N4O7/c1-5-6-7-20-37-35(42)38-27-10-17-32(33(23-27)45-4)47-30-15-11-28(12-16-30)40(24-25(2)3)34(41)26-8-13-29(14-9-26)46-31-18-21-39(22-19-31)36(43)44/h8-17,23,25,31H,5-7,18-22,24H2,1-4H3,(H,43,44)(H2,37,38,42).
What are the key properties of 4-[4-[[4-[2-methoxy-4-(pentylcarbamoylamino)phenoxy]phenyl]-(2-methylpropyl)carbamoyl]phenoxy]piperidine-1-carboxylic acid?
4-[4-[[4-[2-methoxy-4-(pentylcarbamoylamino)phenoxy]phenyl]-(2-methylpropyl)carbamoyl]phenoxy]piperidine-1-carboxylic acid has a molecular weight of 646.78 g/mol, XLogP of 7.62, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-[2-methoxy-4-(pentylcarbamoylamino)phenoxy]phenyl]-(2-methylpropyl)carbamoyl]phenoxy]piperidine-1-carboxylic acid is sourced from PubChem (CID 69144691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).