3-[[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]-4-pyrrolidin-1-ylbenzamide

C21H29N3O2 — CID 30664855

IUPAC3-[[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]-4-pyrrolidin-1-ylbenzamide
SMILESCC(C)=C[C@@H]1[C@@H](C(=O)Nc2cc(C(N)=O)ccc2N2CCCC2)C1(C)C
InChIInChI=1S/C21H29N3O2/c1-13(2)11-15-18(21(15,3)4)20(26)23-16-12-14(19(22)25)7-8-17(16)24-9-5-6-10-24/h7-8,11-12,15,18H,5-6,9-10H2,1-4H3,(H2,22,25)(H,23,26)/t15-,18+/m1/s1
InChIKeyUXHFNHUFXPLGCV-QAPCUYQASA-N
MW355.48 g/mol
LogP3.56
Rot. Bonds5

About 3-[[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]-4-pyrrolidin-1-ylbenzamide

3-[[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]-4-pyrrolidin-1-ylbenzamide (PubChem CID 30664855) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 3-[[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name3-[[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]-4-pyrrolidin-1-ylbenzamide
PubChem CID30664855
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name3-[[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]-4-pyrrolidin-1-ylbenzamide
SMILESCC(C)=C[C@@H]1[C@@H](C(=O)Nc2cc(C(N)=O)ccc2N2CCCC2)C1(C)C
InChIInChI=1S/C21H29N3O2/c1-13(2)11-15-18(21(15,3)4)20(26)23-16-12-14(19(22)25)7-8-17(16)24-9-5-6-10-24/h7-8,11-12,15,18H,5-6,9-10H2,1-4H3,(H2,22,25)(H,23,26)/t15-,18+/m1/s1
InChIKeyUXHFNHUFXPLGCV-QAPCUYQASA-N
XLogP3.56
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[(4-methylbenzoyl)amino]-4-pyrrolidin-1-ylbenzamide
CID 17470127
3-[[(E)-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide
CID 41270258
3-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]amino]-4-piperidin-1-ylbenzamide
CID 55909801
(2S,5R)-5-(aminomethyl)-N-(5-carbamoyl-2-pyrrolidin-1-ylphenyl)oxolane-2-carboxamide
CID 120784950
N-(5-carbamoyl-2-pyrrolidin-1-ylphenyl)-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 24653936
N-(5-carbamoyl-2-pyrrolidin-1-ylphenyl)-2,4-dimethylbenzamide
CID 30218966
N-(5-carbamoyl-2-pyrrolidin-1-ylphenyl)-5-(cyclopropanecarbonylamino)thiophene-2-carboxamide
CID 41270353
N-(2,5-dimethylphenyl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 42923994
N-(5-carbamoyl-2-piperidin-1-ylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 30778995
3-[(4-chlorophenyl)methylcarbamoylamino]-4-piperidin-1-ylbenzamide
CID 47818113
2,2-dimethyl-N-(2-methylphenyl)-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 24534677
N-(3-acetamidophenyl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 18150617

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of 3-[[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]-4-pyrrolidin-1-ylbenzamide (CID 30664855) is 3-[[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 3-[[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 3-[[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]-4-pyrrolidin-1-ylbenzamide is CC(C)=C[C@@H]1[C@@H](C(=O)Nc2cc(C(N)=O)ccc2N2CCCC2)C1(C)C.
What is the InChIKey of 3-[[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]-4-pyrrolidin-1-ylbenzamide?
The InChIKey is UXHFNHUFXPLGCV-QAPCUYQASA-N. The full InChI is InChI=1S/C21H29N3O2/c1-13(2)11-15-18(21(15,3)4)20(26)23-16-12-14(19(22)25)7-8-17(16)24-9-5-6-10-24/h7-8,11-12,15,18H,5-6,9-10H2,1-4H3,(H2,22,25)(H,23,26)/t15-,18+/m1/s1.
What are the key properties of 3-[[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]-4-pyrrolidin-1-ylbenzamide?
3-[[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]-4-pyrrolidin-1-ylbenzamide has a molecular weight of 355.48 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 30664855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).