2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 3-(cyclopropylcarbamoylamino)benzoate

C24H30N4O4 — CID 56528510

IUPAC2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 3-(cyclopropylcarbamoylamino)benzoate
SMILESCn1cccc1C(=O)N1CCCCC1CCOC(=O)c1cccc(NC(=O)NC2CC2)c1
InChIInChI=1S/C24H30N4O4/c1-27-13-5-9-21(27)22(29)28-14-3-2-8-20(28)12-15-32-23(30)17-6-4-7-19(16-17)26-24(31)25-18-10-11-18/h4-7,9,13,16,18,20H,2-3,8,10-12,14-15H2,1H3,(H2,25,26,31)
InChIKeyHVDSMPVCLNXQHT-UHFFFAOYSA-N
MW438.53 g/mol
LogP3.55
Rot. Bonds7

About 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 3-(cyclopropylcarbamoylamino)benzoate

2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 3-(cyclopropylcarbamoylamino)benzoate (PubChem CID 56528510) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 3-(cyclopropylcarbamoylamino)benzoate.

Molecular Properties

Compound Name2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 3-(cyclopropylcarbamoylamino)benzoate
PubChem CID56528510
Molecular FormulaC24H30N4O4
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC Name2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 3-(cyclopropylcarbamoylamino)benzoate
SMILESCn1cccc1C(=O)N1CCCCC1CCOC(=O)c1cccc(NC(=O)NC2CC2)c1
InChIInChI=1S/C24H30N4O4/c1-27-13-5-9-21(27)22(29)28-14-3-2-8-20(28)12-15-32-23(30)17-6-4-7-19(16-17)26-24(31)25-18-10-11-18/h4-7,9,13,16,18,20H,2-3,8,10-12,14-15H2,1H3,(H2,25,26,31)
InChIKeyHVDSMPVCLNXQHT-UHFFFAOYSA-N
XLogP3.55
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 3,5-dichlorobenzoate
CID 56528622
2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 1-benzothiophene-2-carboxylate
CID 56528514
ethyl 3-(cyclobutylcarbamoylamino)benzoate
CID 3737149
2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 1-butanoylpyrrolidine-2-carboxylate
CID 56528525
2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 2-(2-chloro-6-fluorophenyl)acetate
CID 75493926
2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 56528561
2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 56528586
2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]acetic acid
CID 54899755
pyrrolidin-2-ylmethyl 3-[(1-methylpyrrole-2-carbonyl)amino]benzoate
CID 84589350
[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 164631850
(1-methylpyrrol-2-yl)-[(2S)-2-(2-phenylethyl)piperidin-1-yl]methanone
CID 97084722
2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 56528564

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 3-(cyclopropylcarbamoylamino)benzoate?
The IUPAC name of 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 3-(cyclopropylcarbamoylamino)benzoate (CID 56528510) is 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 3-(cyclopropylcarbamoylamino)benzoate.
What is the SMILES notation for 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 3-(cyclopropylcarbamoylamino)benzoate?
The canonical SMILES for 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 3-(cyclopropylcarbamoylamino)benzoate is Cn1cccc1C(=O)N1CCCCC1CCOC(=O)c1cccc(NC(=O)NC2CC2)c1.
What is the InChIKey of 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 3-(cyclopropylcarbamoylamino)benzoate?
The InChIKey is HVDSMPVCLNXQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4/c1-27-13-5-9-21(27)22(29)28-14-3-2-8-20(28)12-15-32-23(30)17-6-4-7-19(16-17)26-24(31)25-18-10-11-18/h4-7,9,13,16,18,20H,2-3,8,10-12,14-15H2,1H3,(H2,25,26,31).
What are the key properties of 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 3-(cyclopropylcarbamoylamino)benzoate?
2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 3-(cyclopropylcarbamoylamino)benzoate has a molecular weight of 438.53 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 3-(cyclopropylcarbamoylamino)benzoate is sourced from PubChem (CID 56528510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).