1,1-dimethyl-3-[2-[1-(4-methyl-3-nitrophenyl)ethylamino]ethyl]urea

C14H22N4O3 — CID 83107937

IUPAC1,1-dimethyl-3-[2-[1-(4-methyl-3-nitrophenyl)ethylamino]ethyl]urea
SMILESCc1ccc(C(C)NCCNC(=O)N(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H22N4O3/c1-10-5-6-12(9-13(10)18(20)21)11(2)15-7-8-16-14(19)17(3)4/h5-6,9,11,15H,7-8H2,1-4H3,(H,16,19)
InChIKeyALNRJYGYOFRDJK-UHFFFAOYSA-N
MW294.36 g/mol
LogP1.83
Rot. Bonds6

About 1,1-dimethyl-3-[2-[1-(4-methyl-3-nitrophenyl)ethylamino]ethyl]urea

1,1-dimethyl-3-[2-[1-(4-methyl-3-nitrophenyl)ethylamino]ethyl]urea (PubChem CID 83107937) has the molecular formula C14H22N4O3 and a molecular weight of 294.36 g/mol. Its IUPAC name is 1,1-dimethyl-3-[2-[1-(4-methyl-3-nitrophenyl)ethylamino]ethyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[2-[1-(4-methyl-3-nitrophenyl)ethylamino]ethyl]urea
PubChem CID83107937
Molecular FormulaC14H22N4O3
Molecular Weight294.36 g/mol
Exact Mass294.17
IUPAC Name1,1-dimethyl-3-[2-[1-(4-methyl-3-nitrophenyl)ethylamino]ethyl]urea
SMILESCc1ccc(C(C)NCCNC(=O)N(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H22N4O3/c1-10-5-6-12(9-13(10)18(20)21)11(2)15-7-8-16-14(19)17(3)4/h5-6,9,11,15H,7-8H2,1-4H3,(H,16,19)
InChIKeyALNRJYGYOFRDJK-UHFFFAOYSA-N
XLogP1.83
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-ethyl-N-methyl-2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetamide
CID 103915670
2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetamide
CID 43200358
2-[1-(4-methyl-3-nitrophenyl)ethylamino]ethyl carbamate
CID 83209828
methyl 2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetate
CID 43200789
2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetonitrile
CID 84598222
1,1-dimethyl-3-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]urea
CID 118986455
2,2-dimethyl-3-[1-(4-methyl-3-nitrophenyl)ethylamino]propan-1-ol
CID 115359124
N-cyclopropyl-3-[1-(4-methyl-3-nitrophenyl)ethylamino]propanamide
CID 79380363
N-methoxy-1-(4-methyl-3-nitrophenyl)ethanamine
CID 82706496
N-[(2,2-dimethylcyclopropyl)methyl]-1-(4-methyl-3-nitrophenyl)ethanamine
CID 103902082
1-(3-hydroxypropyl)-3-[(1S)-1-(4-methyl-3-nitrophenyl)ethyl]urea
CID 97006427
1,1-dimethyl-3-[2-[1-(4-propan-2-yloxyphenyl)ethylamino]ethyl]urea
CID 83112295

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[2-[1-(4-methyl-3-nitrophenyl)ethylamino]ethyl]urea?
The IUPAC name of 1,1-dimethyl-3-[2-[1-(4-methyl-3-nitrophenyl)ethylamino]ethyl]urea (CID 83107937) is 1,1-dimethyl-3-[2-[1-(4-methyl-3-nitrophenyl)ethylamino]ethyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[2-[1-(4-methyl-3-nitrophenyl)ethylamino]ethyl]urea?
The canonical SMILES for 1,1-dimethyl-3-[2-[1-(4-methyl-3-nitrophenyl)ethylamino]ethyl]urea is Cc1ccc(C(C)NCCNC(=O)N(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 1,1-dimethyl-3-[2-[1-(4-methyl-3-nitrophenyl)ethylamino]ethyl]urea?
The InChIKey is ALNRJYGYOFRDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-10-5-6-12(9-13(10)18(20)21)11(2)15-7-8-16-14(19)17(3)4/h5-6,9,11,15H,7-8H2,1-4H3,(H,16,19).
What are the key properties of 1,1-dimethyl-3-[2-[1-(4-methyl-3-nitrophenyl)ethylamino]ethyl]urea?
1,1-dimethyl-3-[2-[1-(4-methyl-3-nitrophenyl)ethylamino]ethyl]urea has a molecular weight of 294.36 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[2-[1-(4-methyl-3-nitrophenyl)ethylamino]ethyl]urea is sourced from PubChem (CID 83107937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).