N-(cyclopropylmethyl)-2-(3-methoxyphenyl)-3-nitro-3-oxopropanamide

C14H16N2O5 — CID 129239102

IUPACN-(cyclopropylmethyl)-2-(3-methoxyphenyl)-3-nitro-3-oxopropanamide
SMILESCOc1cccc(C(C(=O)NCC2CC2)C(=O)[N+](=O)[O-])c1
InChIInChI=1S/C14H16N2O5/c1-21-11-4-2-3-10(7-11)12(14(18)16(19)20)13(17)15-8-9-5-6-9/h2-4,7,9,12H,5-6,8H2,1H3,(H,15,17)
InChIKeyMQFAZDYJWRKLKP-UHFFFAOYSA-N
MW292.29 g/mol
LogP1.11
Rot. Bonds6

About N-(cyclopropylmethyl)-2-(3-methoxyphenyl)-3-nitro-3-oxopropanamide

N-(cyclopropylmethyl)-2-(3-methoxyphenyl)-3-nitro-3-oxopropanamide (PubChem CID 129239102) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-(3-methoxyphenyl)-3-nitro-3-oxopropanamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-2-(3-methoxyphenyl)-3-nitro-3-oxopropanamide
PubChem CID129239102
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC NameN-(cyclopropylmethyl)-2-(3-methoxyphenyl)-3-nitro-3-oxopropanamide
SMILESCOc1cccc(C(C(=O)NCC2CC2)C(=O)[N+](=O)[O-])c1
InChIInChI=1S/C14H16N2O5/c1-21-11-4-2-3-10(7-11)12(14(18)16(19)20)13(17)15-8-9-5-6-9/h2-4,7,9,12H,5-6,8H2,1H3,(H,15,17)
InChIKeyMQFAZDYJWRKLKP-UHFFFAOYSA-N
XLogP1.11
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(cyclopropylmethyl)-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]urea
CID 111115133
N-(cyclopropylmethyl)-2-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]acetamide
CID 81373337
N-(cyclohex-3-en-1-ylmethyl)-2-hydroxy-2-(3-methoxyphenyl)acetamide
CID 84594957
2-(cyclopropylmethylamino)-N-[1-(3-methoxyphenyl)ethyl]acetamide;hydrochloride
CID 119706579
4-[[1-(3-methoxyphenyl)ethylamino]methyl]cyclohexan-1-ol
CID 106126753
1-(cyclobutylmethyl)-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine
CID 111803150
[2-cyclopropyl-1-(3-methoxyphenyl)ethyl]hydrazine
CID 105191557
N-[(2-chlorophenyl)-(3-methoxyphenyl)methyl]-2-(cyclopropylmethylamino)acetamide;hydrochloride
CID 119801663
(1S,5R)-1,5-di(cyclobutyl)-1,5-bis(3-methoxyphenyl)pentan-3-one
CID 97304184
2-(cyclopropylmethylamino)-2-(3-methoxyphenyl)acetonitrile
CID 60997226
(1S,5S)-1,5-di(cyclobutyl)-1,5-bis(3-methoxyphenyl)pentan-3-one
CID 97304186
2-chloro-2-(3-methoxyphenyl)-N-methylacetamide
CID 10036152

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-2-(3-methoxyphenyl)-3-nitro-3-oxopropanamide?
The IUPAC name of N-(cyclopropylmethyl)-2-(3-methoxyphenyl)-3-nitro-3-oxopropanamide (CID 129239102) is N-(cyclopropylmethyl)-2-(3-methoxyphenyl)-3-nitro-3-oxopropanamide.
What is the SMILES notation for N-(cyclopropylmethyl)-2-(3-methoxyphenyl)-3-nitro-3-oxopropanamide?
The canonical SMILES for N-(cyclopropylmethyl)-2-(3-methoxyphenyl)-3-nitro-3-oxopropanamide is COc1cccc(C(C(=O)NCC2CC2)C(=O)[N+](=O)[O-])c1.
What is the InChIKey of N-(cyclopropylmethyl)-2-(3-methoxyphenyl)-3-nitro-3-oxopropanamide?
The InChIKey is MQFAZDYJWRKLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-21-11-4-2-3-10(7-11)12(14(18)16(19)20)13(17)15-8-9-5-6-9/h2-4,7,9,12H,5-6,8H2,1H3,(H,15,17).
What are the key properties of N-(cyclopropylmethyl)-2-(3-methoxyphenyl)-3-nitro-3-oxopropanamide?
N-(cyclopropylmethyl)-2-(3-methoxyphenyl)-3-nitro-3-oxopropanamide has a molecular weight of 292.29 g/mol, XLogP of 1.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-2-(3-methoxyphenyl)-3-nitro-3-oxopropanamide is sourced from PubChem (CID 129239102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).