azepan-1-yl-[1-[4-[(4-chlorophenyl)methoxy]-3-methoxybenzoyl]piperidin-4-yl]methanone

C27H33ClN2O4 — CID 55407568

IUPACazepan-1-yl-[1-[4-[(4-chlorophenyl)methoxy]-3-methoxybenzoyl]piperidin-4-yl]methanone
SMILESCOc1cc(C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C27H33ClN2O4/c1-33-25-18-22(8-11-24(25)34-19-20-6-9-23(28)10-7-20)27(32)30-16-12-21(13-17-30)26(31)29-14-4-2-3-5-15-29/h6-11,18,21H,2-5,12-17,19H2,1H3
InChIKeyBBWLOUVNNIHMFY-UHFFFAOYSA-N
MW485.02 g/mol
LogP5.18
Rot. Bonds6

About azepan-1-yl-[1-[4-[(4-chlorophenyl)methoxy]-3-methoxybenzoyl]piperidin-4-yl]methanone

azepan-1-yl-[1-[4-[(4-chlorophenyl)methoxy]-3-methoxybenzoyl]piperidin-4-yl]methanone (PubChem CID 55407568) has the molecular formula C27H33ClN2O4 and a molecular weight of 485.02 g/mol. Its IUPAC name is azepan-1-yl-[1-[4-[(4-chlorophenyl)methoxy]-3-methoxybenzoyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[1-[4-[(4-chlorophenyl)methoxy]-3-methoxybenzoyl]piperidin-4-yl]methanone
PubChem CID55407568
Molecular FormulaC27H33ClN2O4
Molecular Weight485.02 g/mol
Exact Mass484.21
IUPAC Nameazepan-1-yl-[1-[4-[(4-chlorophenyl)methoxy]-3-methoxybenzoyl]piperidin-4-yl]methanone
SMILESCOc1cc(C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C27H33ClN2O4/c1-33-25-18-22(8-11-24(25)34-19-20-6-9-23(28)10-7-20)27(32)30-16-12-21(13-17-30)26(31)29-14-4-2-3-5-15-29/h6-11,18,21H,2-5,12-17,19H2,1H3
InChIKeyBBWLOUVNNIHMFY-UHFFFAOYSA-N
XLogP5.18
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.02
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[4-[(4-chlorophenyl)methoxy]-3-methoxybenzoyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 17454779
[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 43001761
[3-(aminomethyl)pyrrolidin-1-yl]-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methanone;hydrochloride
CID 119486917
azepan-1-yl-[1-[4-(methoxymethyl)benzoyl]piperidin-4-yl]methanone
CID 134029877
[2-(aminomethyl)pyrrolidin-1-yl]-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methanone
CID 119634307
[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methanone
CID 55821680
cyclopropyl-[4-[3-methoxy-4-(2-methylpropoxy)benzoyl]-1,4-diazepan-1-yl]methanone
CID 136534070
[4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]piperidin-1-yl]-phenylmethanone
CID 112803566
[1-(3-methoxy-4-prop-2-enoxybenzoyl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 55950584
azepan-1-yl-[1-(4-methoxy-3-nitrobenzoyl)piperidin-4-yl]methanone
CID 31611457
3-(4-chlorophenyl)-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 108543806
cyclohexyl-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]methanone
CID 110801032

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[1-[4-[(4-chlorophenyl)methoxy]-3-methoxybenzoyl]piperidin-4-yl]methanone?
The IUPAC name of azepan-1-yl-[1-[4-[(4-chlorophenyl)methoxy]-3-methoxybenzoyl]piperidin-4-yl]methanone (CID 55407568) is azepan-1-yl-[1-[4-[(4-chlorophenyl)methoxy]-3-methoxybenzoyl]piperidin-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[1-[4-[(4-chlorophenyl)methoxy]-3-methoxybenzoyl]piperidin-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[1-[4-[(4-chlorophenyl)methoxy]-3-methoxybenzoyl]piperidin-4-yl]methanone is COc1cc(C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of azepan-1-yl-[1-[4-[(4-chlorophenyl)methoxy]-3-methoxybenzoyl]piperidin-4-yl]methanone?
The InChIKey is BBWLOUVNNIHMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN2O4/c1-33-25-18-22(8-11-24(25)34-19-20-6-9-23(28)10-7-20)27(32)30-16-12-21(13-17-30)26(31)29-14-4-2-3-5-15-29/h6-11,18,21H,2-5,12-17,19H2,1H3.
What are the key properties of azepan-1-yl-[1-[4-[(4-chlorophenyl)methoxy]-3-methoxybenzoyl]piperidin-4-yl]methanone?
azepan-1-yl-[1-[4-[(4-chlorophenyl)methoxy]-3-methoxybenzoyl]piperidin-4-yl]methanone has a molecular weight of 485.02 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[1-[4-[(4-chlorophenyl)methoxy]-3-methoxybenzoyl]piperidin-4-yl]methanone is sourced from PubChem (CID 55407568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).