[4-(4-chlorophenoxy)-3-[(cyclopropylmethylamino)methyl]phenyl]-(4-cyclopropyl-1,4-diazepan-1-yl)methanone

C26H32ClN3O2 — CID 68979223

IUPAC[4-(4-chlorophenoxy)-3-[(cyclopropylmethylamino)methyl]phenyl]-(4-cyclopropyl-1,4-diazepan-1-yl)methanone
SMILESO=C(c1ccc(Oc2ccc(Cl)cc2)c(CNCC2CC2)c1)N1CCCN(C2CC2)CC1
InChIInChI=1S/C26H32ClN3O2/c27-22-5-9-24(10-6-22)32-25-11-4-20(16-21(25)18-28-17-19-2-3-19)26(31)30-13-1-12-29(14-15-30)23-7-8-23/h4-6,9-11,16,19,23,28H,1-3,7-8,12-15,17-18H2
InChIKeyCLMVFVVQMPHPAD-UHFFFAOYSA-N
MW454.01 g/mol
LogP4.94
Rot. Bonds8

About [4-(4-chlorophenoxy)-3-[(cyclopropylmethylamino)methyl]phenyl]-(4-cyclopropyl-1,4-diazepan-1-yl)methanone

[4-(4-chlorophenoxy)-3-[(cyclopropylmethylamino)methyl]phenyl]-(4-cyclopropyl-1,4-diazepan-1-yl)methanone (PubChem CID 68979223) has the molecular formula C26H32ClN3O2 and a molecular weight of 454.01 g/mol. Its IUPAC name is [4-(4-chlorophenoxy)-3-[(cyclopropylmethylamino)methyl]phenyl]-(4-cyclopropyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[4-(4-chlorophenoxy)-3-[(cyclopropylmethylamino)methyl]phenyl]-(4-cyclopropyl-1,4-diazepan-1-yl)methanone
PubChem CID68979223
Molecular FormulaC26H32ClN3O2
Molecular Weight454.01 g/mol
Exact Mass453.22
IUPAC Name[4-(4-chlorophenoxy)-3-[(cyclopropylmethylamino)methyl]phenyl]-(4-cyclopropyl-1,4-diazepan-1-yl)methanone
SMILESO=C(c1ccc(Oc2ccc(Cl)cc2)c(CNCC2CC2)c1)N1CCCN(C2CC2)CC1
InChIInChI=1S/C26H32ClN3O2/c27-22-5-9-24(10-6-22)32-25-11-4-20(16-21(25)18-28-17-19-2-3-19)26(31)30-13-1-12-29(14-15-30)23-7-8-23/h4-6,9-11,16,19,23,28H,1-3,7-8,12-15,17-18H2
InChIKeyCLMVFVVQMPHPAD-UHFFFAOYSA-N
XLogP4.94
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.01
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-(4-chlorophenoxy)-3-[(cyclopropylmethylamino)methyl]phenyl]-(4-cyclopropyl-1,4-diazepan-1-yl)methanone with MolForge

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Related Compounds

(4-cyclopropyl-1,4-diazepan-1-yl)-[4-(2,3-dichlorophenoxy)-3-(methylaminomethyl)phenyl]methanone
CID 24856079
(4-cyclopropyl-1,4-diazepan-1-yl)-[4-(2-fluorophenoxy)-3-(methylaminomethyl)phenyl]methanone
CID 24856108
3-[4-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-2-(methylaminomethyl)phenoxy]benzonitrile
CID 24856010
[4-(4-chlorophenoxy)-3-fluorophenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119647363
(4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-pyridin-2-yloxyphenyl]methanone
CID 24856103
(4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-[2-(trifluoromethoxy)phenoxy]phenyl]methanone
CID 24856046
(4-chlorophenyl)-(4-cyclobutyl-1,4-diazepan-1-yl)methanone;hydrochloride
CID 162320465
(4-cyclopropylpiperazin-1-yl)-[4-[(3,4-dichlorophenyl)methoxy]-3-(methylaminomethyl)phenyl]methanone
CID 24946138
[4-(4-chlorophenoxy)-3-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 2743488
1-(4-chlorophenyl)-4-(4-cyclopropyl-1,4-diazepan-1-yl)butane-1,4-dione;hydrochloride
CID 18456239
[3-phenoxy-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 73333225
[4-(4-chlorophenoxy)-3-fluorophenyl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119492276

Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenoxy)-3-[(cyclopropylmethylamino)methyl]phenyl]-(4-cyclopropyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [4-(4-chlorophenoxy)-3-[(cyclopropylmethylamino)methyl]phenyl]-(4-cyclopropyl-1,4-diazepan-1-yl)methanone (CID 68979223) is [4-(4-chlorophenoxy)-3-[(cyclopropylmethylamino)methyl]phenyl]-(4-cyclopropyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [4-(4-chlorophenoxy)-3-[(cyclopropylmethylamino)methyl]phenyl]-(4-cyclopropyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [4-(4-chlorophenoxy)-3-[(cyclopropylmethylamino)methyl]phenyl]-(4-cyclopropyl-1,4-diazepan-1-yl)methanone is O=C(c1ccc(Oc2ccc(Cl)cc2)c(CNCC2CC2)c1)N1CCCN(C2CC2)CC1.
What is the InChIKey of [4-(4-chlorophenoxy)-3-[(cyclopropylmethylamino)methyl]phenyl]-(4-cyclopropyl-1,4-diazepan-1-yl)methanone?
The InChIKey is CLMVFVVQMPHPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN3O2/c27-22-5-9-24(10-6-22)32-25-11-4-20(16-21(25)18-28-17-19-2-3-19)26(31)30-13-1-12-29(14-15-30)23-7-8-23/h4-6,9-11,16,19,23,28H,1-3,7-8,12-15,17-18H2.
What are the key properties of [4-(4-chlorophenoxy)-3-[(cyclopropylmethylamino)methyl]phenyl]-(4-cyclopropyl-1,4-diazepan-1-yl)methanone?
[4-(4-chlorophenoxy)-3-[(cyclopropylmethylamino)methyl]phenyl]-(4-cyclopropyl-1,4-diazepan-1-yl)methanone has a molecular weight of 454.01 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenoxy)-3-[(cyclopropylmethylamino)methyl]phenyl]-(4-cyclopropyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 68979223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).