(3-chloro-4-methylphenyl)-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]methanone

C23H27ClN2O2 — CID 155499818

IUPAC(3-chloro-4-methylphenyl)-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]methanone
SMILESCc1ccc(C(=O)N2CCO[C@@H](CN3CCCC3)[C@@H]2c2ccccc2)cc1Cl
InChIInChI=1S/C23H27ClN2O2/c1-17-9-10-19(15-20(17)24)23(27)26-13-14-28-21(16-25-11-5-6-12-25)22(26)18-7-3-2-4-8-18/h2-4,7-10,15,21-22H,5-6,11-14,16H2,1H3/t21-,22-/m0/s1
InChIKeyYNOJUGRCTXXWDI-VXKWHMMOSA-N
MW398.93 g/mol
LogP4.33
Rot. Bonds4

About (3-chloro-4-methylphenyl)-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]methanone

(3-chloro-4-methylphenyl)-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]methanone (PubChem CID 155499818) has the molecular formula C23H27ClN2O2 and a molecular weight of 398.93 g/mol. Its IUPAC name is (3-chloro-4-methylphenyl)-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-methylphenyl)-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]methanone
PubChem CID155499818
Molecular FormulaC23H27ClN2O2
Molecular Weight398.93 g/mol
Exact Mass398.18
IUPAC Name(3-chloro-4-methylphenyl)-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]methanone
SMILESCc1ccc(C(=O)N2CCO[C@@H](CN3CCCC3)[C@@H]2c2ccccc2)cc1Cl
InChIInChI=1S/C23H27ClN2O2/c1-17-9-10-19(15-20(17)24)23(27)26-13-14-28-21(16-25-11-5-6-12-25)22(26)18-7-3-2-4-8-18/h2-4,7-10,15,21-22H,5-6,11-14,16H2,1H3/t21-,22-/m0/s1
InChIKeyYNOJUGRCTXXWDI-VXKWHMMOSA-N
XLogP4.33
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.93
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-Chlorophenyl)[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]methanone
CID 3700490
(E)-N-benzyl-N-[(3-chlorophenyl)methyl]-3-[4-(morpholine-4-carbonyl)phenyl]prop-2-enamide
CID 156019633
(2-Chlorophenyl)-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]methanone
CID 660698
(2-Chloro-4-methylphenyl)(2,6-dimethylmorpholin-4-yl)methanone
CID 2961263
N-(2-chlorophenethyl)-4-(piperidin-1-ylmethyl)-N-(tetrahydrofuran-3-yl)benzamide
CID 44433043
N-[[4-(2-chlorobenzoyl)morpholin-2-yl]methyl]-3-fluoro-N-(2-methylpropyl)benzamide
CID 46059599
(3-Chlorophenyl)-[3-[ethyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 118742222
(4-Chlorophenyl)-[3-[ethyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 118742224
(3-Chlorophenyl)-[3-(dimethylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 118742227
N-Benzyl-1-(3-chlorobenzoyl)-N-(oxan-4-YL)piperidin-4-amine
CID 91916214
[3-(3-Chlorophenyl)-1-oxa-9-azaspiro[4.5]dec-2-en-9-yl]-phenylmethanone
CID 156602717
(3-Chlorophenyl)(2-phenylmorpholino)methanone
CID 16894702

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methylphenyl)-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]methanone?
The IUPAC name of (3-chloro-4-methylphenyl)-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]methanone (CID 155499818) is (3-chloro-4-methylphenyl)-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]methanone.
What is the SMILES notation for (3-chloro-4-methylphenyl)-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]methanone?
The canonical SMILES for (3-chloro-4-methylphenyl)-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]methanone is Cc1ccc(C(=O)N2CCO[C@@H](CN3CCCC3)[C@@H]2c2ccccc2)cc1Cl.
What is the InChIKey of (3-chloro-4-methylphenyl)-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]methanone?
The InChIKey is YNOJUGRCTXXWDI-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H27ClN2O2/c1-17-9-10-19(15-20(17)24)23(27)26-13-14-28-21(16-25-11-5-6-12-25)22(26)18-7-3-2-4-8-18/h2-4,7-10,15,21-22H,5-6,11-14,16H2,1H3/t21-,22-/m0/s1.
What are the key properties of (3-chloro-4-methylphenyl)-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]methanone?
(3-chloro-4-methylphenyl)-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]methanone has a molecular weight of 398.93 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methylphenyl)-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]methanone is sourced from PubChem (CID 155499818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).