1-[4-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one

C27H34ClN3O3 — CID 55909848

IUPAC1-[4-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one
SMILESO=C(CCOc1ccccc1)N1CCC(C(=O)N2CCCN(Cc3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C27H34ClN3O3/c28-24-9-7-22(8-10-24)21-29-14-4-15-31(19-18-29)27(33)23-11-16-30(17-12-23)26(32)13-20-34-25-5-2-1-3-6-25/h1-3,5-10,23H,4,11-21H2
InChIKeyKXZKBQCQVZAVHJ-UHFFFAOYSA-N
MW484.04 g/mol
LogP4.08
Rot. Bonds7

About 1-[4-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one

1-[4-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one (PubChem CID 55909848) has the molecular formula C27H34ClN3O3 and a molecular weight of 484.04 g/mol. Its IUPAC name is 1-[4-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one.

Molecular Properties

Compound Name1-[4-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one
PubChem CID55909848
Molecular FormulaC27H34ClN3O3
Molecular Weight484.04 g/mol
Exact Mass483.23
IUPAC Name1-[4-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one
SMILESO=C(CCOc1ccccc1)N1CCC(C(=O)N2CCCN(Cc3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C27H34ClN3O3/c28-24-9-7-22(8-10-24)21-29-14-4-15-31(19-18-29)27(33)23-11-16-30(17-12-23)26(32)13-20-34-25-5-2-1-3-6-25/h1-3,5-10,23H,4,11-21H2
InChIKeyKXZKBQCQVZAVHJ-UHFFFAOYSA-N
XLogP4.08
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.04
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one with MolForge

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Related Compounds

1-[4-(4-benzyl-1,4-diazepane-1-carbonyl)piperidin-1-yl]-3-phenoxypropan-1-one
CID 55856431
3-(4-chlorophenoxy)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 55712977
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-phenoxypropan-1-one
CID 110364757
1-[3-[4-[(4-ethoxyphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one
CID 55967043
1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-fluorophenoxy)propan-1-one
CID 134010089
2-[4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 138380921
3-phenoxy-1-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 56543111
N-[(4-chlorophenyl)methyl]-1-(3-phenoxypropanoyl)piperidine-4-carboxamide
CID 55853684
1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 108547297
1-[4-[4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one
CID 55853822
1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 108544802
cyclopropyl-[4-(2-phenoxyethyl)-1,4-diazepan-1-yl]methanone
CID 165435335

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one?
The IUPAC name of 1-[4-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one (CID 55909848) is 1-[4-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one.
What is the SMILES notation for 1-[4-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one?
The canonical SMILES for 1-[4-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one is O=C(CCOc1ccccc1)N1CCC(C(=O)N2CCCN(Cc3ccc(Cl)cc3)CC2)CC1.
What is the InChIKey of 1-[4-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one?
The InChIKey is KXZKBQCQVZAVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN3O3/c28-24-9-7-22(8-10-24)21-29-14-4-15-31(19-18-29)27(33)23-11-16-30(17-12-23)26(32)13-20-34-25-5-2-1-3-6-25/h1-3,5-10,23H,4,11-21H2.
What are the key properties of 1-[4-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one?
1-[4-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one has a molecular weight of 484.04 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one is sourced from PubChem (CID 55909848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).