2-[[(3S)-1-(cyclohepta-2,4,6-triene-1-carbonyl)pyrrolidin-3-yl]amino]-N-pentan-3-ylacetamide

C19H29N3O2 — CID 154853193

IUPAC2-[[(3S)-1-(cyclohepta-2,4,6-triene-1-carbonyl)pyrrolidin-3-yl]amino]-N-pentan-3-ylacetamide
SMILESCCC(CC)NC(=O)CN[C@H]1CCN(C(=O)C2C=CC=CC=C2)C1
InChIInChI=1S/C19H29N3O2/c1-3-16(4-2)21-18(23)13-20-17-11-12-22(14-17)19(24)15-9-7-5-6-8-10-15/h5-10,15-17,20H,3-4,11-14H2,1-2H3,(H,21,23)/t17-/m0/s1
InChIKeyLAZHSZUWQDYGLM-KRWDZBQOSA-N
MW331.46 g/mol
LogP1.78
Rot. Bonds7

About 2-[[(3S)-1-(cyclohepta-2,4,6-triene-1-carbonyl)pyrrolidin-3-yl]amino]-N-pentan-3-ylacetamide

2-[[(3S)-1-(cyclohepta-2,4,6-triene-1-carbonyl)pyrrolidin-3-yl]amino]-N-pentan-3-ylacetamide (PubChem CID 154853193) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 2-[[(3S)-1-(cyclohepta-2,4,6-triene-1-carbonyl)pyrrolidin-3-yl]amino]-N-pentan-3-ylacetamide.

Molecular Properties

Compound Name2-[[(3S)-1-(cyclohepta-2,4,6-triene-1-carbonyl)pyrrolidin-3-yl]amino]-N-pentan-3-ylacetamide
PubChem CID154853193
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name2-[[(3S)-1-(cyclohepta-2,4,6-triene-1-carbonyl)pyrrolidin-3-yl]amino]-N-pentan-3-ylacetamide
SMILESCCC(CC)NC(=O)CN[C@H]1CCN(C(=O)C2C=CC=CC=C2)C1
InChIInChI=1S/C19H29N3O2/c1-3-16(4-2)21-18(23)13-20-17-11-12-22(14-17)19(24)15-9-7-5-6-8-10-15/h5-10,15-17,20H,3-4,11-14H2,1-2H3,(H,21,23)/t17-/m0/s1
InChIKeyLAZHSZUWQDYGLM-KRWDZBQOSA-N
XLogP1.78
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-1-(cyclohepta-2,4,6-triene-1-carbonyl)pyrrolidin-3-yl]amino]-N-pentan-3-ylacetamide?
The IUPAC name of 2-[[(3S)-1-(cyclohepta-2,4,6-triene-1-carbonyl)pyrrolidin-3-yl]amino]-N-pentan-3-ylacetamide (CID 154853193) is 2-[[(3S)-1-(cyclohepta-2,4,6-triene-1-carbonyl)pyrrolidin-3-yl]amino]-N-pentan-3-ylacetamide.
What is the SMILES notation for 2-[[(3S)-1-(cyclohepta-2,4,6-triene-1-carbonyl)pyrrolidin-3-yl]amino]-N-pentan-3-ylacetamide?
The canonical SMILES for 2-[[(3S)-1-(cyclohepta-2,4,6-triene-1-carbonyl)pyrrolidin-3-yl]amino]-N-pentan-3-ylacetamide is CCC(CC)NC(=O)CN[C@H]1CCN(C(=O)C2C=CC=CC=C2)C1.
What is the InChIKey of 2-[[(3S)-1-(cyclohepta-2,4,6-triene-1-carbonyl)pyrrolidin-3-yl]amino]-N-pentan-3-ylacetamide?
The InChIKey is LAZHSZUWQDYGLM-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-3-16(4-2)21-18(23)13-20-17-11-12-22(14-17)19(24)15-9-7-5-6-8-10-15/h5-10,15-17,20H,3-4,11-14H2,1-2H3,(H,21,23)/t17-/m0/s1.
What are the key properties of 2-[[(3S)-1-(cyclohepta-2,4,6-triene-1-carbonyl)pyrrolidin-3-yl]amino]-N-pentan-3-ylacetamide?
2-[[(3S)-1-(cyclohepta-2,4,6-triene-1-carbonyl)pyrrolidin-3-yl]amino]-N-pentan-3-ylacetamide has a molecular weight of 331.46 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-1-(cyclohepta-2,4,6-triene-1-carbonyl)pyrrolidin-3-yl]amino]-N-pentan-3-ylacetamide is sourced from PubChem (CID 154853193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).