(2S)-N,N-dimethyl-2-[[3-(4-methylphenyl)phenyl]methyl]-4-(pyridine-3-carbonyl)morpholine-2-carboxamide

C27H29N3O3 — CID 95848951

IUPAC(2S)-N,N-dimethyl-2-[[3-(4-methylphenyl)phenyl]methyl]-4-(pyridine-3-carbonyl)morpholine-2-carboxamide
SMILESCc1ccc(-c2cccc(C[C@@]3(C(=O)N(C)C)CN(C(=O)c4cccnc4)CCO3)c2)cc1
InChIInChI=1S/C27H29N3O3/c1-20-9-11-22(12-10-20)23-7-4-6-21(16-23)17-27(26(32)29(2)3)19-30(14-15-33-27)25(31)24-8-5-13-28-18-24/h4-13,16,18H,14-15,17,19H2,1-3H3/t27-/m0/s1
InChIKeyJUNLYZYLSFTAEA-MHZLTWQESA-N
MW443.55 g/mol
LogP3.60
Rot. Bonds5

About (2S)-N,N-dimethyl-2-[[3-(4-methylphenyl)phenyl]methyl]-4-(pyridine-3-carbonyl)morpholine-2-carboxamide

(2S)-N,N-dimethyl-2-[[3-(4-methylphenyl)phenyl]methyl]-4-(pyridine-3-carbonyl)morpholine-2-carboxamide (PubChem CID 95848951) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is (2S)-N,N-dimethyl-2-[[3-(4-methylphenyl)phenyl]methyl]-4-(pyridine-3-carbonyl)morpholine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N,N-dimethyl-2-[[3-(4-methylphenyl)phenyl]methyl]-4-(pyridine-3-carbonyl)morpholine-2-carboxamide
PubChem CID95848951
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name(2S)-N,N-dimethyl-2-[[3-(4-methylphenyl)phenyl]methyl]-4-(pyridine-3-carbonyl)morpholine-2-carboxamide
SMILESCc1ccc(-c2cccc(C[C@@]3(C(=O)N(C)C)CN(C(=O)c4cccnc4)CCO3)c2)cc1
InChIInChI=1S/C27H29N3O3/c1-20-9-11-22(12-10-20)23-7-4-6-21(16-23)17-27(26(32)29(2)3)19-30(14-15-33-27)25(31)24-8-5-13-28-18-24/h4-13,16,18H,14-15,17,19H2,1-3H3/t27-/m0/s1
InChIKeyJUNLYZYLSFTAEA-MHZLTWQESA-N
XLogP3.60
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-2-[[3-(4-methylphenyl)phenyl]methyl]-4-(pyridine-3-carbonyl)morpholine-2-carboxamide
CID 110233229
N,N-dimethyl-2-[(3-phenylphenyl)methyl]-4-(2-pyridin-3-ylacetyl)morpholine-2-carboxamide
CID 110233157
(2R)-2-[[3-(3-fluorophenyl)phenyl]methyl]-4-(pyridine-3-carbonyl)morpholine-2-carboxamide
CID 92569626
(2R)-N,N-dimethyl-4-(pyridin-4-ylmethyl)-2-[(3-pyridin-3-ylphenyl)methyl]morpholine-2-carboxamide
CID 92605794
(2S)-4-(cyclopropanecarbonyl)-N,N-dimethyl-2-[(3-phenylphenyl)methyl]morpholine-2-carboxamide
CID 92605600
(2R)-N-ethyl-4-(pyridine-3-carbonyl)-2-[(4-pyridin-3-ylphenyl)methyl]morpholine-2-carboxamide
CID 92592677
(2R)-N,N-dimethyl-2-[[3-(4-methylphenyl)phenyl]methyl]-4-[(1-methylpyrazol-4-yl)methyl]morpholine-2-carboxamide
CID 92558379
(3R)-N,N-dimethyl-1-(pyridine-3-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92605015
(3S)-N,N-dimethyl-1-(pyridine-3-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92605016
(2R)-N,N-dimethyl-2-[(3-phenylphenyl)methyl]-4-(1H-1,2,4-triazole-5-carbonyl)morpholine-2-carboxamide
CID 92605767
N,N-dimethyl-4-(3-methylbutanoyl)-2-[(4-pyridin-3-ylphenyl)methyl]morpholine-2-carboxamide
CID 110233305
4-butanoyl-N,N-dimethyl-2-[(3-phenylphenyl)methyl]morpholine-2-carboxamide
CID 110233150

Frequently Asked Questions

What is the IUPAC name of (2S)-N,N-dimethyl-2-[[3-(4-methylphenyl)phenyl]methyl]-4-(pyridine-3-carbonyl)morpholine-2-carboxamide?
The IUPAC name of (2S)-N,N-dimethyl-2-[[3-(4-methylphenyl)phenyl]methyl]-4-(pyridine-3-carbonyl)morpholine-2-carboxamide (CID 95848951) is (2S)-N,N-dimethyl-2-[[3-(4-methylphenyl)phenyl]methyl]-4-(pyridine-3-carbonyl)morpholine-2-carboxamide.
What is the SMILES notation for (2S)-N,N-dimethyl-2-[[3-(4-methylphenyl)phenyl]methyl]-4-(pyridine-3-carbonyl)morpholine-2-carboxamide?
The canonical SMILES for (2S)-N,N-dimethyl-2-[[3-(4-methylphenyl)phenyl]methyl]-4-(pyridine-3-carbonyl)morpholine-2-carboxamide is Cc1ccc(-c2cccc(C[C@@]3(C(=O)N(C)C)CN(C(=O)c4cccnc4)CCO3)c2)cc1.
What is the InChIKey of (2S)-N,N-dimethyl-2-[[3-(4-methylphenyl)phenyl]methyl]-4-(pyridine-3-carbonyl)morpholine-2-carboxamide?
The InChIKey is JUNLYZYLSFTAEA-MHZLTWQESA-N. The full InChI is InChI=1S/C27H29N3O3/c1-20-9-11-22(12-10-20)23-7-4-6-21(16-23)17-27(26(32)29(2)3)19-30(14-15-33-27)25(31)24-8-5-13-28-18-24/h4-13,16,18H,14-15,17,19H2,1-3H3/t27-/m0/s1.
What are the key properties of (2S)-N,N-dimethyl-2-[[3-(4-methylphenyl)phenyl]methyl]-4-(pyridine-3-carbonyl)morpholine-2-carboxamide?
(2S)-N,N-dimethyl-2-[[3-(4-methylphenyl)phenyl]methyl]-4-(pyridine-3-carbonyl)morpholine-2-carboxamide has a molecular weight of 443.55 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,N-dimethyl-2-[[3-(4-methylphenyl)phenyl]methyl]-4-(pyridine-3-carbonyl)morpholine-2-carboxamide is sourced from PubChem (CID 95848951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).