N-[2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-1-phenylpropan-2-yl]formamide

C16H17NO — CID 10490565

IUPACN-[2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-1-phenylpropan-2-yl]formamide
SMILESCC(Cc1ccccc1)(NC=O)[13c]1[13cH][13cH][13cH][13cH][13cH]1
InChIInChI=1S/C16H17NO/c1-16(17-13-18,15-10-6-3-7-11-15)12-14-8-4-2-5-9-14/h2-11,13H,12H2,1H3,(H,17,18)/i3+1,6+1,7+1,10+1,11+1,15+1
InChIKeyYBDZAUILXDHUHI-MGHJGXGKSA-N
MW245.27 g/mol
LogP2.89
Rot. Bonds5

About N-[2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-1-phenylpropan-2-yl]formamide

N-[2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-1-phenylpropan-2-yl]formamide (PubChem CID 10490565) has the molecular formula C16H17NO and a molecular weight of 245.27 g/mol. Its IUPAC name is N-[2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-1-phenylpropan-2-yl]formamide.

Molecular Properties

Compound NameN-[2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-1-phenylpropan-2-yl]formamide
PubChem CID10490565
Molecular FormulaC16H17NO
Molecular Weight245.27 g/mol
Exact Mass245.15
IUPAC NameN-[2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-1-phenylpropan-2-yl]formamide
SMILESCC(Cc1ccccc1)(NC=O)[13c]1[13cH][13cH][13cH][13cH][13cH]1
InChIInChI=1S/C16H17NO/c1-16(17-13-18,15-10-6-3-7-11-15)12-14-8-4-2-5-9-14/h2-11,13H,12H2,1H3,(H,17,18)/i3+1,6+1,7+1,10+1,11+1,15+1
InChIKeyYBDZAUILXDHUHI-MGHJGXGKSA-N
XLogP2.89
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-formamido-2-methyl-3-phenylpropanamide
CID 149178833
(2S)-2-formamido-2-phenylpropanoic acid
CID 86615567
acetic acid;2-methyl-2,3-diphenylpropanal
CID 174946322
N-(1,2-diphenylpropan-2-yl)pyrrolidine-1-carboxamide
CID 67926030
N-(1,2-diphenylpropan-2-yl)hexanamide
CID 139775131
2-amino-N-[(2R)-1,2-diphenylpropan-2-yl]acetamide;hydrochloride
CID 76971010
2-amino-N-(1,2-diphenylpropan-2-yl)acetamide;but-2-enedioic acid
CID 3088651
N-(1-cyano-1-phenylethyl)formamide
CID 174786305
tert-butyl 2-cyano-2-formamido-3-phenylpropanoate
CID 15322935
(2-methyl-1-oxo-3-phenylpropan-2-yl)carbamic acid
CID 87612069
1-N,1-N'-dimethyl-1,2-diphenylethane-1,1-diamine
CID 154016246
(2S)-2-[(2-aminoacetyl)amino]-N-(1,2-diphenylpropan-2-yl)propanamide
CID 18635159

Frequently Asked Questions

What is the IUPAC name of N-[2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-1-phenylpropan-2-yl]formamide?
The IUPAC name of N-[2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-1-phenylpropan-2-yl]formamide (CID 10490565) is N-[2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-1-phenylpropan-2-yl]formamide.
What is the SMILES notation for N-[2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-1-phenylpropan-2-yl]formamide?
The canonical SMILES for N-[2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-1-phenylpropan-2-yl]formamide is CC(Cc1ccccc1)(NC=O)[13c]1[13cH][13cH][13cH][13cH][13cH]1.
What is the InChIKey of N-[2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-1-phenylpropan-2-yl]formamide?
The InChIKey is YBDZAUILXDHUHI-MGHJGXGKSA-N. The full InChI is InChI=1S/C16H17NO/c1-16(17-13-18,15-10-6-3-7-11-15)12-14-8-4-2-5-9-14/h2-11,13H,12H2,1H3,(H,17,18)/i3+1,6+1,7+1,10+1,11+1,15+1.
What are the key properties of N-[2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-1-phenylpropan-2-yl]formamide?
N-[2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-1-phenylpropan-2-yl]formamide has a molecular weight of 245.27 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-1-phenylpropan-2-yl]formamide is sourced from PubChem (CID 10490565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).