propan-2-yl 5-[2-[cyclohexyl(methyl)amino]ethyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C21H35N3O3 — CID 60579748

IUPACpropan-2-yl 5-[2-[cyclohexyl(methyl)amino]ethyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCc1[nH]c(C(=O)N(C)CCN(C)C2CCCCC2)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C21H35N3O3/c1-14(2)27-21(26)18-15(3)19(22-16(18)4)20(25)24(6)13-12-23(5)17-10-8-7-9-11-17/h14,17,22H,7-13H2,1-6H3
InChIKeyQYHXUOCPYFZMSX-UHFFFAOYSA-N
MW377.53 g/mol
LogP3.53
Rot. Bonds7

About propan-2-yl 5-[2-[cyclohexyl(methyl)amino]ethyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

propan-2-yl 5-[2-[cyclohexyl(methyl)amino]ethyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 60579748) has the molecular formula C21H35N3O3 and a molecular weight of 377.53 g/mol. Its IUPAC name is propan-2-yl 5-[2-[cyclohexyl(methyl)amino]ethyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-[2-[cyclohexyl(methyl)amino]ethyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID60579748
Molecular FormulaC21H35N3O3
Molecular Weight377.53 g/mol
Exact Mass377.27
IUPAC Namepropan-2-yl 5-[2-[cyclohexyl(methyl)amino]ethyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCc1[nH]c(C(=O)N(C)CCN(C)C2CCCCC2)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C21H35N3O3/c1-14(2)27-21(26)18-15(3)19(22-16(18)4)20(25)24(6)13-12-23(5)17-10-8-7-9-11-17/h14,17,22H,7-13H2,1-6H3
InChIKeyQYHXUOCPYFZMSX-UHFFFAOYSA-N
XLogP3.53
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[2-[cyclohexyl(methyl)amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17424270
methyl 5-[2-[cyclopentyl(methyl)amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 18124975
propan-2-yl 5-[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 33082183
propan-2-yl 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9489487
propan-2-yl 2,4-dimethyl-5-[methyl(1-pyridin-4-ylethyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 60571192
2-O-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8508659
propan-2-yl 5-(4-cyclopentylpiperazine-1-carbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 134020604
methyl 5-[2-(4-fluorophenyl)ethyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 86832502
propan-2-yl 5-[(2S)-2-(1,3-dioxolan-2-yl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 95270006
propan-2-yl 2,4-dimethyl-5-[(3R)-3-methylpiperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 41141736
propan-2-yl 5-(2-methoxyethylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17393738
propan-2-yl 5-(2-acetamidoethylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 30597236

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[2-[cyclohexyl(methyl)amino]ethyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of propan-2-yl 5-[2-[cyclohexyl(methyl)amino]ethyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 60579748) is propan-2-yl 5-[2-[cyclohexyl(methyl)amino]ethyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for propan-2-yl 5-[2-[cyclohexyl(methyl)amino]ethyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for propan-2-yl 5-[2-[cyclohexyl(methyl)amino]ethyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is Cc1[nH]c(C(=O)N(C)CCN(C)C2CCCCC2)c(C)c1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 5-[2-[cyclohexyl(methyl)amino]ethyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is QYHXUOCPYFZMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O3/c1-14(2)27-21(26)18-15(3)19(22-16(18)4)20(25)24(6)13-12-23(5)17-10-8-7-9-11-17/h14,17,22H,7-13H2,1-6H3.
What are the key properties of propan-2-yl 5-[2-[cyclohexyl(methyl)amino]ethyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
propan-2-yl 5-[2-[cyclohexyl(methyl)amino]ethyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 377.53 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-[2-[cyclohexyl(methyl)amino]ethyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 60579748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).