4-amino-1-ethyl-N-[(4-hydroxyoxan-4-yl)methyl]pyrrole-2-carboxamide

C13H21N3O3 — CID 81134641

IUPAC4-amino-1-ethyl-N-[(4-hydroxyoxan-4-yl)methyl]pyrrole-2-carboxamide
SMILESCCn1cc(N)cc1C(=O)NCC1(O)CCOCC1
InChIInChI=1S/C13H21N3O3/c1-2-16-8-10(14)7-11(16)12(17)15-9-13(18)3-5-19-6-4-13/h7-8,18H,2-6,9,14H2,1H3,(H,15,17)
InChIKeyVVFBFHAJABXDMJ-UHFFFAOYSA-N
MW267.33 g/mol
LogP0.36
Rot. Bonds4

About 4-amino-1-ethyl-N-[(4-hydroxyoxan-4-yl)methyl]pyrrole-2-carboxamide

4-amino-1-ethyl-N-[(4-hydroxyoxan-4-yl)methyl]pyrrole-2-carboxamide (PubChem CID 81134641) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-amino-1-ethyl-N-[(4-hydroxyoxan-4-yl)methyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-amino-1-ethyl-N-[(4-hydroxyoxan-4-yl)methyl]pyrrole-2-carboxamide
PubChem CID81134641
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name4-amino-1-ethyl-N-[(4-hydroxyoxan-4-yl)methyl]pyrrole-2-carboxamide
SMILESCCn1cc(N)cc1C(=O)NCC1(O)CCOCC1
InChIInChI=1S/C13H21N3O3/c1-2-16-8-10(14)7-11(16)12(17)15-9-13(18)3-5-19-6-4-13/h7-8,18H,2-6,9,14H2,1H3,(H,15,17)
InChIKeyVVFBFHAJABXDMJ-UHFFFAOYSA-N
XLogP0.36
TPSA89.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-1-propylpyrrole-2-carboxamide
CID 81130387
4-amino-N-[(1-hydroxycyclopentyl)methyl]-1-methylpyrrole-2-carboxamide
CID 65104236
4-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-1-methylpyrrole-2-carboxamide
CID 79038769
4-amino-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-1-methylpyrrole-2-carboxamide
CID 65117737
4-[[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 115438522
4-amino-1-ethyl-N-[(2R)-2-hydroxypropyl]pyrrole-2-carboxamide
CID 93254371
4-amino-1-ethyl-N-(2-methylprop-2-enyl)pyrrole-2-carboxamide
CID 114614959
4-chloro-1-ethyl-N-[(4-ethyl-1-hydroxycyclohexyl)methyl]pyrrole-2-carboxamide
CID 65124177
4-bromo-1-ethyl-N-[(4-ethyl-1-hydroxycyclohexyl)methyl]pyrrole-2-carboxamide
CID 65123856
4-amino-1-ethyl-N-(3,3,3-trifluoropropyl)pyrrole-2-carboxamide
CID 63228692
4-amino-1-ethyl-N-[1-(hydroxymethyl)cyclohexyl]pyrrole-2-carboxamide
CID 62527582
4-amino-1-ethyl-N-[2-ethyl-2-(hydroxymethyl)butyl]pyrrole-2-carboxamide
CID 106249305

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-ethyl-N-[(4-hydroxyoxan-4-yl)methyl]pyrrole-2-carboxamide?
The IUPAC name of 4-amino-1-ethyl-N-[(4-hydroxyoxan-4-yl)methyl]pyrrole-2-carboxamide (CID 81134641) is 4-amino-1-ethyl-N-[(4-hydroxyoxan-4-yl)methyl]pyrrole-2-carboxamide.
What is the SMILES notation for 4-amino-1-ethyl-N-[(4-hydroxyoxan-4-yl)methyl]pyrrole-2-carboxamide?
The canonical SMILES for 4-amino-1-ethyl-N-[(4-hydroxyoxan-4-yl)methyl]pyrrole-2-carboxamide is CCn1cc(N)cc1C(=O)NCC1(O)CCOCC1.
What is the InChIKey of 4-amino-1-ethyl-N-[(4-hydroxyoxan-4-yl)methyl]pyrrole-2-carboxamide?
The InChIKey is VVFBFHAJABXDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-2-16-8-10(14)7-11(16)12(17)15-9-13(18)3-5-19-6-4-13/h7-8,18H,2-6,9,14H2,1H3,(H,15,17).
What are the key properties of 4-amino-1-ethyl-N-[(4-hydroxyoxan-4-yl)methyl]pyrrole-2-carboxamide?
4-amino-1-ethyl-N-[(4-hydroxyoxan-4-yl)methyl]pyrrole-2-carboxamide has a molecular weight of 267.33 g/mol, XLogP of 0.36, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-ethyl-N-[(4-hydroxyoxan-4-yl)methyl]pyrrole-2-carboxamide is sourced from PubChem (CID 81134641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).