2-[(3R)-3-[[(4-methylphenyl)carbamoylamino]methyl]piperidin-1-yl]-N-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methyl]acetamide

C25H41N5O3 — CID 95348473

IUPAC2-[(3R)-3-[[(4-methylphenyl)carbamoylamino]methyl]piperidin-1-yl]-N-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methyl]acetamide
SMILESCc1ccc(NC(=O)NC[C@H]2CCCN(CC(=O)NC[C@@H]3CN(CC(C)C)CCO3)C2)cc1
InChIInChI=1S/C25H41N5O3/c1-19(2)15-30-11-12-33-23(17-30)14-26-24(31)18-29-10-4-5-21(16-29)13-27-25(32)28-22-8-6-20(3)7-9-22/h6-9,19,21,23H,4-5,10-18H2,1-3H3,(H,26,31)(H2,27,28,32)/t21-,23-/m1/s1
InChIKeyXCIXNQGLSWOCGV-FYYLOGMGSA-N
MW459.64 g/mol
LogP2.30
Rot. Bonds9

About 2-[(3R)-3-[[(4-methylphenyl)carbamoylamino]methyl]piperidin-1-yl]-N-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methyl]acetamide

2-[(3R)-3-[[(4-methylphenyl)carbamoylamino]methyl]piperidin-1-yl]-N-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methyl]acetamide (PubChem CID 95348473) has the molecular formula C25H41N5O3 and a molecular weight of 459.64 g/mol. Its IUPAC name is 2-[(3R)-3-[[(4-methylphenyl)carbamoylamino]methyl]piperidin-1-yl]-N-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[(3R)-3-[[(4-methylphenyl)carbamoylamino]methyl]piperidin-1-yl]-N-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methyl]acetamide
PubChem CID95348473
Molecular FormulaC25H41N5O3
Molecular Weight459.64 g/mol
Exact Mass459.32
IUPAC Name2-[(3R)-3-[[(4-methylphenyl)carbamoylamino]methyl]piperidin-1-yl]-N-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methyl]acetamide
SMILESCc1ccc(NC(=O)NC[C@H]2CCCN(CC(=O)NC[C@@H]3CN(CC(C)C)CCO3)C2)cc1
InChIInChI=1S/C25H41N5O3/c1-19(2)15-30-11-12-33-23(17-30)14-26-24(31)18-29-10-4-5-21(16-29)13-27-25(32)28-22-8-6-20(3)7-9-22/h6-9,19,21,23H,4-5,10-18H2,1-3H3,(H,26,31)(H2,27,28,32)/t21-,23-/m1/s1
InChIKeyXCIXNQGLSWOCGV-FYYLOGMGSA-N
XLogP2.30
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.64
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methylphenyl)-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]urea
CID 4798763
1-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-2-oxoethyl]-N-(5-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 55921662
3-(4-methylphenyl)-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]propanamide
CID 134032540
2-[5-(4-methylphenyl)tetrazol-2-yl]-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]acetamide
CID 55402241
1-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 119903899
2-[(4S)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]-N-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methyl]acetamide
CID 51923991
4-acetamido-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]benzamide
CID 17479762
1-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(1H-pyrazol-4-yl)urea
CID 94178633
2-amino-2-(4-methylphenyl)-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]acetamide
CID 120669400
2-methyl-N-[1-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-2-oxoethyl]piperidin-4-yl]benzamide
CID 55849752
N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-(oxolan-2-ylmethylamino)acetamide
CID 119834444
N-(4-fluorophenyl)-2-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]acetamide
CID 111368761

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[[(4-methylphenyl)carbamoylamino]methyl]piperidin-1-yl]-N-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methyl]acetamide?
The IUPAC name of 2-[(3R)-3-[[(4-methylphenyl)carbamoylamino]methyl]piperidin-1-yl]-N-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methyl]acetamide (CID 95348473) is 2-[(3R)-3-[[(4-methylphenyl)carbamoylamino]methyl]piperidin-1-yl]-N-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[(3R)-3-[[(4-methylphenyl)carbamoylamino]methyl]piperidin-1-yl]-N-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methyl]acetamide?
The canonical SMILES for 2-[(3R)-3-[[(4-methylphenyl)carbamoylamino]methyl]piperidin-1-yl]-N-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methyl]acetamide is Cc1ccc(NC(=O)NC[C@H]2CCCN(CC(=O)NC[C@@H]3CN(CC(C)C)CCO3)C2)cc1.
What is the InChIKey of 2-[(3R)-3-[[(4-methylphenyl)carbamoylamino]methyl]piperidin-1-yl]-N-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methyl]acetamide?
The InChIKey is XCIXNQGLSWOCGV-FYYLOGMGSA-N. The full InChI is InChI=1S/C25H41N5O3/c1-19(2)15-30-11-12-33-23(17-30)14-26-24(31)18-29-10-4-5-21(16-29)13-27-25(32)28-22-8-6-20(3)7-9-22/h6-9,19,21,23H,4-5,10-18H2,1-3H3,(H,26,31)(H2,27,28,32)/t21-,23-/m1/s1.
What are the key properties of 2-[(3R)-3-[[(4-methylphenyl)carbamoylamino]methyl]piperidin-1-yl]-N-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methyl]acetamide?
2-[(3R)-3-[[(4-methylphenyl)carbamoylamino]methyl]piperidin-1-yl]-N-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methyl]acetamide has a molecular weight of 459.64 g/mol, XLogP of 2.30, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[[(4-methylphenyl)carbamoylamino]methyl]piperidin-1-yl]-N-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methyl]acetamide is sourced from PubChem (CID 95348473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).