N-[1-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]piperidin-4-yl]oxybenzamide

C31H38N4O5 — CID 87637798

IUPACN-[1-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]piperidin-4-yl]oxybenzamide
SMILESCCC(CC)NC(=O)Nc1ccc(Oc2ccc(N3CCC(ONC(=O)c4ccccc4)CC3)cc2)c(OC)c1
InChIInChI=1S/C31H38N4O5/c1-4-23(5-2)32-31(37)33-24-11-16-28(29(21-24)38-3)39-26-14-12-25(13-15-26)35-19-17-27(18-20-35)40-34-30(36)22-9-7-6-8-10-22/h6-16,21,23,27H,4-5,17-20H2,1-3H3,(H,34,36)(H2,32,33,37)
InChIKeyUCJJFIZTONESKU-UHFFFAOYSA-N
MW546.67 g/mol
LogP6.13
Rot. Bonds11

About N-[1-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]piperidin-4-yl]oxybenzamide

N-[1-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]piperidin-4-yl]oxybenzamide (PubChem CID 87637798) has the molecular formula C31H38N4O5 and a molecular weight of 546.67 g/mol. Its IUPAC name is N-[1-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]piperidin-4-yl]oxybenzamide.

Molecular Properties

Compound NameN-[1-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]piperidin-4-yl]oxybenzamide
PubChem CID87637798
Molecular FormulaC31H38N4O5
Molecular Weight546.67 g/mol
Exact Mass546.28
IUPAC NameN-[1-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]piperidin-4-yl]oxybenzamide
SMILESCCC(CC)NC(=O)Nc1ccc(Oc2ccc(N3CCC(ONC(=O)c4ccccc4)CC3)cc2)c(OC)c1
InChIInChI=1S/C31H38N4O5/c1-4-23(5-2)32-31(37)33-24-11-16-28(29(21-24)38-3)39-26-14-12-25(13-15-26)35-19-17-27(18-20-35)40-34-30(36)22-9-7-6-8-10-22/h6-16,21,23,27H,4-5,17-20H2,1-3H3,(H,34,36)(H2,32,33,37)
InChIKeyUCJJFIZTONESKU-UHFFFAOYSA-N
XLogP6.13
TPSA101.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.67
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-(2-methyl-1-piperidin-4-ylpropoxy)benzamide
CID 68969075
4-[(1-benzylpiperidin-4-yl)-methylamino]-N-[4-[2-ethoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide
CID 68969828
4-(1-benzylpiperidin-4-yl)oxy-N-[3-methyl-4-[4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide
CID 68965748
4-[2-(1-butylpiperidin-4-yl)oxyethyl]-N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-3-methylbenzamide
CID 91001282
4-(8-azabicyclo[3.2.1]octan-1-yloxy)-N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide
CID 68968800
4-(1-butan-2-ylpiperidin-4-yl)oxy-N-[3-methyl-4-[4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide;N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]oxybenzamide
CID 87721218
4-[4-[4-[[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]-phenylcarbamoyl]phenoxy]piperidin-1-yl]butyl acetate
CID 91347499
[1-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-2-methylpropan-2-yl] carbamate
CID 68964815
4-(1-benzylpiperidin-4-yl)oxy-N-[5-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]-1,3-thiazol-2-yl]benzamide;N-[4-[2-methoxy-5-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-3-(1-propan-2-ylpiperidin-4-yl)oxybenzamide
CID 87714303
4-[3-[(4-hydroxypiperidin-1-yl)methyl]pyrrol-1-yl]-N-[4-[2-(methoxymethyl)-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide
CID 69340878
N-[4-(4-methoxypiperidin-1-yl)phenyl]-4-phenoxybenzamide
CID 90595819
N-[4-[2-methoxy-4-(pentylcarbamoylamino)phenoxy]phenyl]-4-(1-propan-2-ylpiperidin-4-yl)oxybenzamide
CID 69143425

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]piperidin-4-yl]oxybenzamide?
The IUPAC name of N-[1-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]piperidin-4-yl]oxybenzamide (CID 87637798) is N-[1-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]piperidin-4-yl]oxybenzamide.
What is the SMILES notation for N-[1-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]piperidin-4-yl]oxybenzamide?
The canonical SMILES for N-[1-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]piperidin-4-yl]oxybenzamide is CCC(CC)NC(=O)Nc1ccc(Oc2ccc(N3CCC(ONC(=O)c4ccccc4)CC3)cc2)c(OC)c1.
What is the InChIKey of N-[1-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]piperidin-4-yl]oxybenzamide?
The InChIKey is UCJJFIZTONESKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O5/c1-4-23(5-2)32-31(37)33-24-11-16-28(29(21-24)38-3)39-26-14-12-25(13-15-26)35-19-17-27(18-20-35)40-34-30(36)22-9-7-6-8-10-22/h6-16,21,23,27H,4-5,17-20H2,1-3H3,(H,34,36)(H2,32,33,37).
What are the key properties of N-[1-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]piperidin-4-yl]oxybenzamide?
N-[1-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]piperidin-4-yl]oxybenzamide has a molecular weight of 546.67 g/mol, XLogP of 6.13, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]piperidin-4-yl]oxybenzamide is sourced from PubChem (CID 87637798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).