(1S)-2,2-dimethyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]cyclopropane-1-carboxamide

C16H21N3O2 — CID 122159832

IUPAC(1S)-2,2-dimethyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]cyclopropane-1-carboxamide
SMILESC=CCNC(=O)Nc1ccc(NC(=O)[C@H]2CC2(C)C)cc1
InChIInChI=1S/C16H21N3O2/c1-4-9-17-15(21)19-12-7-5-11(6-8-12)18-14(20)13-10-16(13,2)3/h4-8,13H,1,9-10H2,2-3H3,(H,18,20)(H2,17,19,21)/t13-/m1/s1
InChIKeyNEBIPSXXHSIWHA-CYBMUJFWSA-N
MW287.36 g/mol
LogP2.98
Rot. Bonds5

About (1S)-2,2-dimethyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]cyclopropane-1-carboxamide

(1S)-2,2-dimethyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]cyclopropane-1-carboxamide (PubChem CID 122159832) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is (1S)-2,2-dimethyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S)-2,2-dimethyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]cyclopropane-1-carboxamide
PubChem CID122159832
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name(1S)-2,2-dimethyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]cyclopropane-1-carboxamide
SMILESC=CCNC(=O)Nc1ccc(NC(=O)[C@H]2CC2(C)C)cc1
InChIInChI=1S/C16H21N3O2/c1-4-9-17-15(21)19-12-7-5-11(6-8-12)18-14(20)13-10-16(13,2)3/h4-8,13H,1,9-10H2,2-3H3,(H,18,20)(H2,17,19,21)/t13-/m1/s1
InChIKeyNEBIPSXXHSIWHA-CYBMUJFWSA-N
XLogP2.98
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]cyclopropane-1-carboxamide
CID 47146193
(1S)-N-(4-acetamidophenyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 6932479
1-(4-hydroxyphenyl)-3-prop-2-enylurea
CID 67731511
4-[(2,2-dimethylcyclopropanecarbonyl)amino]-N-[4-[(2,2-dimethylcyclopropanecarbonyl)amino]phenyl]benzamide
CID 20632813
1-(4-aminophenyl)-3-prop-2-enylurea
CID 47002126
N-[4-[4-[(2,2-dimethylcyclopropanecarbonyl)amino]phenyl]sulfonylphenyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 15487895
1-(4-phenylphenyl)-3-prop-2-enylurea
CID 23990496
3-amino-N-[4-(prop-2-enylcarbamoylamino)phenyl]cyclohexane-1-carboxamide
CID 119702306
3-methyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]butanamide
CID 47146192
N-(3,4-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 142139322
N-[4-[[4-[(2,2-dimethylcyclopropanecarbonyl)amino]phenyl]-methoxymethyl]phenyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 12989212
ethyl [4-(prop-2-enylcarbamoylamino)phenyl] carbonate
CID 108865619

Frequently Asked Questions

What is the IUPAC name of (1S)-2,2-dimethyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of (1S)-2,2-dimethyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]cyclopropane-1-carboxamide (CID 122159832) is (1S)-2,2-dimethyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for (1S)-2,2-dimethyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for (1S)-2,2-dimethyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]cyclopropane-1-carboxamide is C=CCNC(=O)Nc1ccc(NC(=O)[C@H]2CC2(C)C)cc1.
What is the InChIKey of (1S)-2,2-dimethyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]cyclopropane-1-carboxamide?
The InChIKey is NEBIPSXXHSIWHA-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-4-9-17-15(21)19-12-7-5-11(6-8-12)18-14(20)13-10-16(13,2)3/h4-8,13H,1,9-10H2,2-3H3,(H,18,20)(H2,17,19,21)/t13-/m1/s1.
What are the key properties of (1S)-2,2-dimethyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]cyclopropane-1-carboxamide?
(1S)-2,2-dimethyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]cyclopropane-1-carboxamide has a molecular weight of 287.36 g/mol, XLogP of 2.98, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2-dimethyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 122159832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).