benzyl N-[2-[[5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethylpiperazin-1-yl]benzoyl]amino]ethyl]carbamate

C30H37N5O4 — CID 146361511

IUPACbenzyl N-[2-[[5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethylpiperazin-1-yl]benzoyl]amino]ethyl]carbamate
SMILESCCOc1ncccc1-c1ccc(N2CCNC[C@H]2CC)c(C(=O)NCCNC(=O)OCc2ccccc2)c1
InChIInChI=1S/C30H37N5O4/c1-3-24-20-31-17-18-35(24)27-13-12-23(25-11-8-14-33-29(25)38-4-2)19-26(27)28(36)32-15-16-34-30(37)39-21-22-9-6-5-7-10-22/h5-14,19,24,31H,3-4,15-18,20-21H2,1-2H3,(H,32,36)(H,34,37)/t24-/m1/s1
InChIKeyQQQCJIFENXOGNF-XMMPIXPASA-N
MW531.66 g/mol
LogP3.99
Rot. Bonds11

About benzyl N-[2-[[5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethylpiperazin-1-yl]benzoyl]amino]ethyl]carbamate

benzyl N-[2-[[5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethylpiperazin-1-yl]benzoyl]amino]ethyl]carbamate (PubChem CID 146361511) has the molecular formula C30H37N5O4 and a molecular weight of 531.66 g/mol. Its IUPAC name is benzyl N-[2-[[5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethylpiperazin-1-yl]benzoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[[5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethylpiperazin-1-yl]benzoyl]amino]ethyl]carbamate
PubChem CID146361511
Molecular FormulaC30H37N5O4
Molecular Weight531.66 g/mol
Exact Mass531.28
IUPAC Namebenzyl N-[2-[[5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethylpiperazin-1-yl]benzoyl]amino]ethyl]carbamate
SMILESCCOc1ncccc1-c1ccc(N2CCNC[C@H]2CC)c(C(=O)NCCNC(=O)OCc2ccccc2)c1
InChIInChI=1S/C30H37N5O4/c1-3-24-20-31-17-18-35(24)27-13-12-23(25-11-8-14-33-29(25)38-4-2)19-26(27)28(36)32-15-16-34-30(37)39-21-22-9-6-5-7-10-22/h5-14,19,24,31H,3-4,15-18,20-21H2,1-2H3,(H,32,36)(H,34,37)/t24-/m1/s1
InChIKeyQQQCJIFENXOGNF-XMMPIXPASA-N
XLogP3.99
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.66
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl N-[2-[[5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethylpiperazin-1-yl]benzoyl]amino]ethyl]carbamate with MolForge

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Related Compounds

N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide
CID 146361611
2-[(2R)-4-[2-(azetidin-1-yl)-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-N-[2-(dimethylamino)ethyl]-5-(2-ethoxy-3-pyridinyl)benzamide
CID 146361385
benzyl N-[4-[4-(2-ethoxy-3-pyridinyl)phenyl]piperidin-4-yl]carbamate
CID 156502523
benzyl (3R)-3-[[6-(2-ethoxyphenyl)-3-[(2R)-2-ethylpiperazin-1-yl]pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylate
CID 170325019
N-(2-aminoethyl)-2-[(2R)-4-(2,4-dichlorobenzoyl)-2-ethylpiperazin-1-yl]-5-(2-ethoxyphenyl)benzamide
CID 146361589
N-(2-aminoethyl)-2-[(2R)-4-[2-[4-(aminomethyl)phenyl]-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxyphenyl)benzamide
CID 146361597
benzyl 2-ethoxypyridine-3-carboxylate
CID 2369615
2-ethyl-1-(2-methyl-3-pyridinyl)piperazine
CID 79044286
[(1R)-2,2,2-trifluoro-1-phenylethyl] (3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[[(3R)-pyrrolidin-3-yl]carbamoyl]-3-pyridinyl]-3-ethylpiperazine-1-carboxylate
CID 151346584
2-benzyl-3-[[6-(2-ethoxyphenyl)-3-(2-ethylpiperazin-1-yl)pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylic acid
CID 170325022
6-[(2R)-4-(4-chloro-2-ethoxybenzoyl)-2-ethylpiperazin-1-yl]-3-(2-ethoxy-3-pyridinyl)-2-fluoro-N-[2-(1H-imidazol-2-yl)ethyl]benzamide
CID 146361604
benzyl N-[(7-pyrimidin-2-yl-3-azabicyclo[4.1.0]heptan-7-yl)methyl]carbamate
CID 164850769

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethylpiperazin-1-yl]benzoyl]amino]ethyl]carbamate?
The IUPAC name of benzyl N-[2-[[5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethylpiperazin-1-yl]benzoyl]amino]ethyl]carbamate (CID 146361511) is benzyl N-[2-[[5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethylpiperazin-1-yl]benzoyl]amino]ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[[5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethylpiperazin-1-yl]benzoyl]amino]ethyl]carbamate?
The canonical SMILES for benzyl N-[2-[[5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethylpiperazin-1-yl]benzoyl]amino]ethyl]carbamate is CCOc1ncccc1-c1ccc(N2CCNC[C@H]2CC)c(C(=O)NCCNC(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl N-[2-[[5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethylpiperazin-1-yl]benzoyl]amino]ethyl]carbamate?
The InChIKey is QQQCJIFENXOGNF-XMMPIXPASA-N. The full InChI is InChI=1S/C30H37N5O4/c1-3-24-20-31-17-18-35(24)27-13-12-23(25-11-8-14-33-29(25)38-4-2)19-26(27)28(36)32-15-16-34-30(37)39-21-22-9-6-5-7-10-22/h5-14,19,24,31H,3-4,15-18,20-21H2,1-2H3,(H,32,36)(H,34,37)/t24-/m1/s1.
What are the key properties of benzyl N-[2-[[5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethylpiperazin-1-yl]benzoyl]amino]ethyl]carbamate?
benzyl N-[2-[[5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethylpiperazin-1-yl]benzoyl]amino]ethyl]carbamate has a molecular weight of 531.66 g/mol, XLogP of 3.99, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[[5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethylpiperazin-1-yl]benzoyl]amino]ethyl]carbamate is sourced from PubChem (CID 146361511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).