5-[(4-ethoxyphenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide

C27H36N4O4 — CID 93099870

IUPAC5-[(4-ethoxyphenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESCCOc1ccc(NC(=O)Nc2ccc(N3CCC(C)CC3)c(C(=O)NC[C@@H]3CCCO3)c2)cc1
InChIInChI=1S/C27H36N4O4/c1-3-34-22-9-6-20(7-10-22)29-27(33)30-21-8-11-25(31-14-12-19(2)13-15-31)24(17-21)26(32)28-18-23-5-4-16-35-23/h6-11,17,19,23H,3-5,12-16,18H2,1-2H3,(H,28,32)(H2,29,30,33)/t23-/m0/s1
InChIKeyHCHBYAONZMAUTL-QHCPKHFHSA-N
MW480.61 g/mol
LogP4.87
Rot. Bonds8

About 5-[(4-ethoxyphenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide

5-[(4-ethoxyphenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide (PubChem CID 93099870) has the molecular formula C27H36N4O4 and a molecular weight of 480.61 g/mol. Its IUPAC name is 5-[(4-ethoxyphenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name5-[(4-ethoxyphenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
PubChem CID93099870
Molecular FormulaC27H36N4O4
Molecular Weight480.61 g/mol
Exact Mass480.27
IUPAC Name5-[(4-ethoxyphenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESCCOc1ccc(NC(=O)Nc2ccc(N3CCC(C)CC3)c(C(=O)NC[C@@H]3CCCO3)c2)cc1
InChIInChI=1S/C27H36N4O4/c1-3-34-22-9-6-20(7-10-22)29-27(33)30-21-8-11-25(31-14-12-19(2)13-15-31)24(17-21)26(32)28-18-23-5-4-16-35-23/h6-11,17,19,23H,3-5,12-16,18H2,1-2H3,(H,28,32)(H2,29,30,33)/t23-/m0/s1
InChIKeyHCHBYAONZMAUTL-QHCPKHFHSA-N
XLogP4.87
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-[(2-methylphenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-(oxolan-2-ylmethyl)benzamide
CID 42662041
5-(2,2-dimethylpropanoylamino)-2-(4-methylpiperidin-1-yl)-N-(oxolan-2-ylmethyl)benzamide
CID 3970023
5-(4-chlorobutanoylamino)-2-(4-methylpiperidin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 7214956
5-[[(2S)-2-chloropropanoyl]amino]-2-(4-methylpiperidin-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 1066960
5-[(2-methylbenzoyl)amino]-2-(4-methylpiperidin-1-yl)-N-(oxolan-2-ylmethyl)benzamide
CID 3283955
5-[(3,5-dimethoxyphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 3689843
5-[(4-fluorobenzoyl)amino]-2-(4-methylpiperidin-1-yl)-N-(oxolan-2-ylmethyl)benzamide
CID 42757268
5-[(4-bromophenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 5199981
5-[(4-methylsulfanylphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-piperidin-1-ylbenzamide
CID 3889646
5-[(3-methoxyphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 3504916
5-[(3-fluorobenzoyl)amino]-2-(4-methylpiperidin-1-yl)-N-(oxolan-2-ylmethyl)benzamide
CID 42757273
5-(3-cyclopentylpropanoylamino)-2-(4-methylpiperidin-1-yl)-N-(oxolan-2-ylmethyl)benzamide
CID 3889047

Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethoxyphenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of 5-[(4-ethoxyphenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide (CID 93099870) is 5-[(4-ethoxyphenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 5-[(4-ethoxyphenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for 5-[(4-ethoxyphenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide is CCOc1ccc(NC(=O)Nc2ccc(N3CCC(C)CC3)c(C(=O)NC[C@@H]3CCCO3)c2)cc1.
What is the InChIKey of 5-[(4-ethoxyphenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The InChIKey is HCHBYAONZMAUTL-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H36N4O4/c1-3-34-22-9-6-20(7-10-22)29-27(33)30-21-8-11-25(31-14-12-19(2)13-15-31)24(17-21)26(32)28-18-23-5-4-16-35-23/h6-11,17,19,23H,3-5,12-16,18H2,1-2H3,(H,28,32)(H2,29,30,33)/t23-/m0/s1.
What are the key properties of 5-[(4-ethoxyphenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
5-[(4-ethoxyphenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide has a molecular weight of 480.61 g/mol, XLogP of 4.87, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethoxyphenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 93099870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).