methyl 4-[2-(cyclopropylmethylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

C18H23N3O4 — CID 168563045

IUPACmethyl 4-[2-(cyclopropylmethylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccccc2NCC2CC2)C(=O)N(CCO)C1
InChIInChI=1S/C18H23N3O4/c1-25-18(24)13-11-21(8-9-22)17(23)16(13)20-15-5-3-2-4-14(15)19-10-12-6-7-12/h2-5,12,19-20,22H,6-11H2,1H3
InChIKeyCIIUJHUVKXEXAI-UHFFFAOYSA-N
MW345.40 g/mol
LogP1.18
Rot. Bonds8

About methyl 4-[2-(cyclopropylmethylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

methyl 4-[2-(cyclopropylmethylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168563045) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is methyl 4-[2-(cyclopropylmethylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(cyclopropylmethylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168563045
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Namemethyl 4-[2-(cyclopropylmethylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccccc2NCC2CC2)C(=O)N(CCO)C1
InChIInChI=1S/C18H23N3O4/c1-25-18(24)13-11-21(8-9-22)17(23)16(13)20-15-5-3-2-4-14(15)19-10-12-6-7-12/h2-5,12,19-20,22H,6-11H2,1H3
InChIKeyCIIUJHUVKXEXAI-UHFFFAOYSA-N
XLogP1.18
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-(2-hydroxyethyl)-4-[2-(2-methoxyethylamino)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168561581
methyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(propan-2-ylamino)anilino]-2H-pyrrole-3-carboxylate
CID 168561437
methyl 4-(2-ethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564311
methyl 1-(2-hydroxyethyl)-5-oxo-4-(2-propan-2-yloxyanilino)-2H-pyrrole-3-carboxylate
CID 168561554
methyl 4-[2-(dimethoxymethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563046
methyl 1-(2-hydroxyethyl)-5-oxo-4-(2-prop-1-en-2-ylanilino)-2H-pyrrole-3-carboxylate
CID 168561270
methyl 1-(2-hydroxyethyl)-4-[(5-hydroxynaphthalen-1-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168562830
methyl 4-[(2-cyclopropyl-3-oxo-1H-isoindol-4-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564758
methyl 1-(2-hydroxyethyl)-4-(3-methoxy-2-methylanilino)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563228
2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-6-methoxybenzoic acid
CID 168564956
methyl 4-(2-chloro-3-fluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564566
methyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(1,1,2,2-tetrafluoroethoxy)anilino]-2H-pyrrole-3-carboxylate
CID 168564139

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(cyclopropylmethylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-[2-(cyclopropylmethylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168563045) is methyl 4-[2-(cyclopropylmethylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[2-(cyclopropylmethylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[2-(cyclopropylmethylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2ccccc2NCC2CC2)C(=O)N(CCO)C1.
What is the InChIKey of methyl 4-[2-(cyclopropylmethylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is CIIUJHUVKXEXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-25-18(24)13-11-21(8-9-22)17(23)16(13)20-15-5-3-2-4-14(15)19-10-12-6-7-12/h2-5,12,19-20,22H,6-11H2,1H3.
What are the key properties of methyl 4-[2-(cyclopropylmethylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-[2-(cyclopropylmethylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 1.18, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(cyclopropylmethylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168563045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).