2-(cyclopropylmethylamino)-N-[(3-nitrophenyl)methyl]-N-prop-2-enylacetamide

C16H21N3O3 — CID 119758126

IUPAC2-(cyclopropylmethylamino)-N-[(3-nitrophenyl)methyl]-N-prop-2-enylacetamide
SMILESC=CCN(Cc1cccc([N+](=O)[O-])c1)C(=O)CNCC1CC1
InChIInChI=1S/C16H21N3O3/c1-2-8-18(16(20)11-17-10-13-6-7-13)12-14-4-3-5-15(9-14)19(21)22/h2-5,9,13,17H,1,6-8,10-12H2
InChIKeyOFXNQWYQPFIFSO-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.11
Rot. Bonds9

About 2-(cyclopropylmethylamino)-N-[(3-nitrophenyl)methyl]-N-prop-2-enylacetamide

2-(cyclopropylmethylamino)-N-[(3-nitrophenyl)methyl]-N-prop-2-enylacetamide (PubChem CID 119758126) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 2-(cyclopropylmethylamino)-N-[(3-nitrophenyl)methyl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-(cyclopropylmethylamino)-N-[(3-nitrophenyl)methyl]-N-prop-2-enylacetamide
PubChem CID119758126
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name2-(cyclopropylmethylamino)-N-[(3-nitrophenyl)methyl]-N-prop-2-enylacetamide
SMILESC=CCN(Cc1cccc([N+](=O)[O-])c1)C(=O)CNCC1CC1
InChIInChI=1S/C16H21N3O3/c1-2-8-18(16(20)11-17-10-13-6-7-13)12-14-4-3-5-15(9-14)19(21)22/h2-5,9,13,17H,1,6-8,10-12H2
InChIKeyOFXNQWYQPFIFSO-UHFFFAOYSA-N
XLogP2.11
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(3-nitrophenyl)methyl]-N-prop-2-enylacetamide
CID 119758128
3-amino-N-[(3-nitrophenyl)methyl]-N-prop-2-enylpropanamide
CID 119308763
N-[(3-nitrophenyl)methyl]-N-prop-2-enylpiperidine-3-carboxamide
CID 119308773
2-[[2-(3-nitrophenyl)acetyl]-prop-2-enylamino]acetic acid
CID 104541001
2-[(3-nitrophenyl)methyl-prop-2-enylamino]ethanol
CID 111423236
methyl 4-[2-(3-nitrophenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoate
CID 71534557
6-amino-5-chloro-N-[(3-nitrophenyl)methyl]-N-prop-2-enylpyridine-3-carboxamide
CID 71934368
N-[(3-nitrophenyl)methyl]-5-[(2-oxo-1-pyridinyl)methyl]-N-prop-2-enylfuran-2-carboxamide
CID 86863451
N-[(3-nitrophenyl)methyl]-1-phenyl-N-prop-2-enyltriazole-4-carboxamide
CID 86863476
1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine
CID 44533600
1-cyclopropyl-2-(3-nitrophenyl)ethanone
CID 147564014
1-methyl-3-[2-(3-nitrophenyl)ethyl]-1-prop-2-enylurea
CID 91649765

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethylamino)-N-[(3-nitrophenyl)methyl]-N-prop-2-enylacetamide?
The IUPAC name of 2-(cyclopropylmethylamino)-N-[(3-nitrophenyl)methyl]-N-prop-2-enylacetamide (CID 119758126) is 2-(cyclopropylmethylamino)-N-[(3-nitrophenyl)methyl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-(cyclopropylmethylamino)-N-[(3-nitrophenyl)methyl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-(cyclopropylmethylamino)-N-[(3-nitrophenyl)methyl]-N-prop-2-enylacetamide is C=CCN(Cc1cccc([N+](=O)[O-])c1)C(=O)CNCC1CC1.
What is the InChIKey of 2-(cyclopropylmethylamino)-N-[(3-nitrophenyl)methyl]-N-prop-2-enylacetamide?
The InChIKey is OFXNQWYQPFIFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-2-8-18(16(20)11-17-10-13-6-7-13)12-14-4-3-5-15(9-14)19(21)22/h2-5,9,13,17H,1,6-8,10-12H2.
What are the key properties of 2-(cyclopropylmethylamino)-N-[(3-nitrophenyl)methyl]-N-prop-2-enylacetamide?
2-(cyclopropylmethylamino)-N-[(3-nitrophenyl)methyl]-N-prop-2-enylacetamide has a molecular weight of 303.36 g/mol, XLogP of 2.11, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethylamino)-N-[(3-nitrophenyl)methyl]-N-prop-2-enylacetamide is sourced from PubChem (CID 119758126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).