ethyl 3-[[4-[5-[(3,4-dimethylphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carbonyl]amino]propanoate

C24H31N5O4 — CID 143994466

IUPACethyl 3-[[4-[5-[(3,4-dimethylphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)N1CCN(c2ccc(C(=O)Nc3ccc(C)c(C)c3)cn2)CC1
InChIInChI=1S/C24H31N5O4/c1-4-33-22(30)9-10-25-24(32)29-13-11-28(12-14-29)21-8-6-19(16-26-21)23(31)27-20-7-5-17(2)18(3)15-20/h5-8,15-16H,4,9-14H2,1-3H3,(H,25,32)(H,27,31)
InChIKeyYIFLRFDZXJZJRM-UHFFFAOYSA-N
MW453.54 g/mol
LogP2.74
Rot. Bonds7

About ethyl 3-[[4-[5-[(3,4-dimethylphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carbonyl]amino]propanoate

ethyl 3-[[4-[5-[(3,4-dimethylphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carbonyl]amino]propanoate (PubChem CID 143994466) has the molecular formula C24H31N5O4 and a molecular weight of 453.54 g/mol. Its IUPAC name is ethyl 3-[[4-[5-[(3,4-dimethylphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[4-[5-[(3,4-dimethylphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carbonyl]amino]propanoate
PubChem CID143994466
Molecular FormulaC24H31N5O4
Molecular Weight453.54 g/mol
Exact Mass453.24
IUPAC Nameethyl 3-[[4-[5-[(3,4-dimethylphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)N1CCN(c2ccc(C(=O)Nc3ccc(C)c(C)c3)cn2)CC1
InChIInChI=1S/C24H31N5O4/c1-4-33-22(30)9-10-25-24(32)29-13-11-28(12-14-29)21-8-6-19(16-26-21)23(31)27-20-7-5-17(2)18(3)15-20/h5-8,15-16H,4,9-14H2,1-3H3,(H,25,32)(H,27,31)
InChIKeyYIFLRFDZXJZJRM-UHFFFAOYSA-N
XLogP2.74
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[[4-[5-[(3,4-dimethylphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carbonyl]amino]propanoate with MolForge

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Related Compounds

ethyl 4-[5-[(3,4-dimethylbenzoyl)amino]-2-pyridinyl]piperazine-1-carboxylate
CID 113014233
4-[4-[5-[(3,4-dimethylphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 91059200
N-(3,4-dimethylphenyl)-6-morpholin-4-ylpyridine-3-carboxamide
CID 17424831
ethyl 5-[4-[5-[(4-methylbenzoyl)amino]-2-pyridinyl]piperazin-1-yl]-5-oxopentanoate
CID 46084352
6-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-N-(3-ethyl-4-methylphenyl)pyridine-3-carboxamide
CID 91180810
N-tert-butyl-4-[5-[(3-iodo-4-methylphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxamide
CID 59318126
6-(3,3-difluoropyrrolidin-1-yl)-N-(3,4-dimethylphenyl)pyridine-3-carboxamide
CID 143994451
ethyl 1-[5-[(3-methyl-4-phenylphenyl)carbamoyl]-2-pyridinyl]piperidine-4-carboxylate
CID 59318171
ethyl 4-[5-[(4-methoxybenzoyl)amino]-2-pyridinyl]piperazine-1-carboxylate
CID 113014232
6-(4-acetylpiperazin-1-yl)-N-(3-chloro-4-methoxyphenyl)pyridine-3-carboxamide
CID 109155138
ethyl 4-[5-[(3-methylbenzoyl)amino]-2-pyridinyl]piperazine-1-carboxylate
CID 113014225
ethyl 1-[5-[[3-(4-methoxyphenyl)-4-methylphenyl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate
CID 59318099

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-[5-[(3,4-dimethylphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carbonyl]amino]propanoate?
The IUPAC name of ethyl 3-[[4-[5-[(3,4-dimethylphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carbonyl]amino]propanoate (CID 143994466) is ethyl 3-[[4-[5-[(3,4-dimethylphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carbonyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[4-[5-[(3,4-dimethylphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carbonyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[4-[5-[(3,4-dimethylphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carbonyl]amino]propanoate is CCOC(=O)CCNC(=O)N1CCN(c2ccc(C(=O)Nc3ccc(C)c(C)c3)cn2)CC1.
What is the InChIKey of ethyl 3-[[4-[5-[(3,4-dimethylphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carbonyl]amino]propanoate?
The InChIKey is YIFLRFDZXJZJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O4/c1-4-33-22(30)9-10-25-24(32)29-13-11-28(12-14-29)21-8-6-19(16-26-21)23(31)27-20-7-5-17(2)18(3)15-20/h5-8,15-16H,4,9-14H2,1-3H3,(H,25,32)(H,27,31).
What are the key properties of ethyl 3-[[4-[5-[(3,4-dimethylphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carbonyl]amino]propanoate?
ethyl 3-[[4-[5-[(3,4-dimethylphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carbonyl]amino]propanoate has a molecular weight of 453.54 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-[5-[(3,4-dimethylphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carbonyl]amino]propanoate is sourced from PubChem (CID 143994466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).