(2S)-2-[[(3-methoxybenzoyl)-(2-methylpropyl)amino]methyl]-N-prop-2-enylmorpholine-4-carboxamide

C21H31N3O4 — CID 93339140

IUPAC(2S)-2-[[(3-methoxybenzoyl)-(2-methylpropyl)amino]methyl]-N-prop-2-enylmorpholine-4-carboxamide
SMILESC=CCNC(=O)N1CCO[C@@H](CN(CC(C)C)C(=O)c2cccc(OC)c2)C1
InChIInChI=1S/C21H31N3O4/c1-5-9-22-21(26)23-10-11-28-19(14-23)15-24(13-16(2)3)20(25)17-7-6-8-18(12-17)27-4/h5-8,12,16,19H,1,9-11,13-15H2,2-4H3,(H,22,26)/t19-/m1/s1
InChIKeyFUNJRMGWBKRELB-LJQANCHMSA-N
MW389.50 g/mol
LogP2.39
Rot. Bonds8

About (2S)-2-[[(3-methoxybenzoyl)-(2-methylpropyl)amino]methyl]-N-prop-2-enylmorpholine-4-carboxamide

(2S)-2-[[(3-methoxybenzoyl)-(2-methylpropyl)amino]methyl]-N-prop-2-enylmorpholine-4-carboxamide (PubChem CID 93339140) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is (2S)-2-[[(3-methoxybenzoyl)-(2-methylpropyl)amino]methyl]-N-prop-2-enylmorpholine-4-carboxamide.

Molecular Properties

Compound Name(2S)-2-[[(3-methoxybenzoyl)-(2-methylpropyl)amino]methyl]-N-prop-2-enylmorpholine-4-carboxamide
PubChem CID93339140
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Name(2S)-2-[[(3-methoxybenzoyl)-(2-methylpropyl)amino]methyl]-N-prop-2-enylmorpholine-4-carboxamide
SMILESC=CCNC(=O)N1CCO[C@@H](CN(CC(C)C)C(=O)c2cccc(OC)c2)C1
InChIInChI=1S/C21H31N3O4/c1-5-9-22-21(26)23-10-11-28-19(14-23)15-24(13-16(2)3)20(25)17-7-6-8-18(12-17)27-4/h5-8,12,16,19H,1,9-11,13-15H2,2-4H3,(H,22,26)/t19-/m1/s1
InChIKeyFUNJRMGWBKRELB-LJQANCHMSA-N
XLogP2.39
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[benzoyl(2-methylpropyl)amino]methyl]-N-prop-2-enylmorpholine-4-carboxamide
CID 93327899
(2R)-2-[[(3-methoxybenzoyl)-(2-methylpropyl)amino]methyl]-N-(3-methoxyphenyl)morpholine-4-carboxamide
CID 93338501
2-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]-N-prop-2-enylmorpholine-4-carboxamide
CID 42862621
2-[[(2-fluorobenzoyl)-(2-methylpropyl)amino]methyl]-N-(3-methoxyphenyl)morpholine-4-carboxamide
CID 42862009
N-(3-chlorophenyl)-2-[[(3,4-dimethoxybenzoyl)-(2-methylpropyl)amino]methyl]morpholine-4-carboxamide
CID 46059962
2-[[cyclopropylmethyl-(2-methoxybenzoyl)amino]methyl]-N-prop-2-enylmorpholine-4-carboxamide
CID 46060541
N-(3-chlorophenyl)-2-[[2-methylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]morpholine-4-carboxamide
CID 46059953
N-[[4-[(4-fluorophenyl)carbamothioyl]morpholin-2-yl]methyl]-3-methoxy-N-(2-morpholin-4-ylethyl)benzamide
CID 46060405
N-[[4-(1,3-benzodioxole-5-carbonyl)morpholin-2-yl]methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
CID 46059631
N-[[(2R)-4-[(4-fluorophenyl)carbamothioyl]morpholin-2-yl]methyl]-3,4-dimethoxy-N-(2-methylpropyl)benzamide
CID 93338959
4-methyl-N-[[4-(4-methylbenzoyl)morpholin-2-yl]methyl]-N-(2-methylpropyl)benzamide
CID 46059580
3-methoxy-N,N-bis(oxolan-2-ylmethyl)benzamide
CID 51090259

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3-methoxybenzoyl)-(2-methylpropyl)amino]methyl]-N-prop-2-enylmorpholine-4-carboxamide?
The IUPAC name of (2S)-2-[[(3-methoxybenzoyl)-(2-methylpropyl)amino]methyl]-N-prop-2-enylmorpholine-4-carboxamide (CID 93339140) is (2S)-2-[[(3-methoxybenzoyl)-(2-methylpropyl)amino]methyl]-N-prop-2-enylmorpholine-4-carboxamide.
What is the SMILES notation for (2S)-2-[[(3-methoxybenzoyl)-(2-methylpropyl)amino]methyl]-N-prop-2-enylmorpholine-4-carboxamide?
The canonical SMILES for (2S)-2-[[(3-methoxybenzoyl)-(2-methylpropyl)amino]methyl]-N-prop-2-enylmorpholine-4-carboxamide is C=CCNC(=O)N1CCO[C@@H](CN(CC(C)C)C(=O)c2cccc(OC)c2)C1.
What is the InChIKey of (2S)-2-[[(3-methoxybenzoyl)-(2-methylpropyl)amino]methyl]-N-prop-2-enylmorpholine-4-carboxamide?
The InChIKey is FUNJRMGWBKRELB-LJQANCHMSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-5-9-22-21(26)23-10-11-28-19(14-23)15-24(13-16(2)3)20(25)17-7-6-8-18(12-17)27-4/h5-8,12,16,19H,1,9-11,13-15H2,2-4H3,(H,22,26)/t19-/m1/s1.
What are the key properties of (2S)-2-[[(3-methoxybenzoyl)-(2-methylpropyl)amino]methyl]-N-prop-2-enylmorpholine-4-carboxamide?
(2S)-2-[[(3-methoxybenzoyl)-(2-methylpropyl)amino]methyl]-N-prop-2-enylmorpholine-4-carboxamide has a molecular weight of 389.50 g/mol, XLogP of 2.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3-methoxybenzoyl)-(2-methylpropyl)amino]methyl]-N-prop-2-enylmorpholine-4-carboxamide is sourced from PubChem (CID 93339140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).