1-[2-(dimethylamino)-3-methylbutyl]-3-(3-nitrophenyl)urea

C14H22N4O3 — CID 42939776

IUPAC1-[2-(dimethylamino)-3-methylbutyl]-3-(3-nitrophenyl)urea
SMILESCC(C)C(CNC(=O)Nc1cccc([N+](=O)[O-])c1)N(C)C
InChIInChI=1S/C14H22N4O3/c1-10(2)13(17(3)4)9-15-14(19)16-11-6-5-7-12(8-11)18(20)21/h5-8,10,13H,9H2,1-4H3,(H2,15,16,19)
InChIKeyKVSIGHRZMSBCGI-UHFFFAOYSA-N
MW294.36 g/mol
LogP2.30
Rot. Bonds6

About 1-[2-(dimethylamino)-3-methylbutyl]-3-(3-nitrophenyl)urea

1-[2-(dimethylamino)-3-methylbutyl]-3-(3-nitrophenyl)urea (PubChem CID 42939776) has the molecular formula C14H22N4O3 and a molecular weight of 294.36 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-3-methylbutyl]-3-(3-nitrophenyl)urea.

Molecular Properties

Compound Name1-[2-(dimethylamino)-3-methylbutyl]-3-(3-nitrophenyl)urea
PubChem CID42939776
Molecular FormulaC14H22N4O3
Molecular Weight294.36 g/mol
Exact Mass294.17
IUPAC Name1-[2-(dimethylamino)-3-methylbutyl]-3-(3-nitrophenyl)urea
SMILESCC(C)C(CNC(=O)Nc1cccc([N+](=O)[O-])c1)N(C)C
InChIInChI=1S/C14H22N4O3/c1-10(2)13(17(3)4)9-15-14(19)16-11-6-5-7-12(8-11)18(20)21/h5-8,10,13H,9H2,1-4H3,(H2,15,16,19)
InChIKeyKVSIGHRZMSBCGI-UHFFFAOYSA-N
XLogP2.30
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 ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-2-(dimethylamino)-3-phenylpropyl]-3-(3-nitrophenyl)urea
CID 31772940
1-[(2S)-2-(1-adamantyloxy)propyl]-3-(3-nitrophenyl)urea
CID 7357059
propan-2-yl 3-[(3-nitrophenyl)carbamoylamino]propanoate
CID 51244401
1-[(2R)-2-hydroxy-2-(2-methoxyphenyl)ethyl]-3-(3-nitrophenyl)urea
CID 38283759
1-[(2R)-1-methoxypropan-2-yl]-3-(3-nitrophenyl)urea
CID 27870478
1-[2-(N-methylanilino)ethyl]-3-(3-nitrophenyl)urea
CID 27870936
2-N,2-N,3-trimethyl-1-N-[1-(3-nitrophenyl)ethyl]butane-1,2-diamine
CID 43205589
1-methoxy-3-(3-nitrophenyl)urea
CID 41474055
1-(3-hydroxypentyl)-3-(3-nitrophenyl)urea
CID 115701849
1-(3-nitrophenyl)-3-[2-(propylamino)ethyl]urea
CID 55100826
1-(3-nitrophenyl)-3-(phenoxymethyl)urea
CID 108888832
3-methyl-N-(3-nitrophenyl)butanamide
CID 4312967

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-3-methylbutyl]-3-(3-nitrophenyl)urea?
The IUPAC name of 1-[2-(dimethylamino)-3-methylbutyl]-3-(3-nitrophenyl)urea (CID 42939776) is 1-[2-(dimethylamino)-3-methylbutyl]-3-(3-nitrophenyl)urea.
What is the SMILES notation for 1-[2-(dimethylamino)-3-methylbutyl]-3-(3-nitrophenyl)urea?
The canonical SMILES for 1-[2-(dimethylamino)-3-methylbutyl]-3-(3-nitrophenyl)urea is CC(C)C(CNC(=O)Nc1cccc([N+](=O)[O-])c1)N(C)C.
What is the InChIKey of 1-[2-(dimethylamino)-3-methylbutyl]-3-(3-nitrophenyl)urea?
The InChIKey is KVSIGHRZMSBCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-10(2)13(17(3)4)9-15-14(19)16-11-6-5-7-12(8-11)18(20)21/h5-8,10,13H,9H2,1-4H3,(H2,15,16,19).
What are the key properties of 1-[2-(dimethylamino)-3-methylbutyl]-3-(3-nitrophenyl)urea?
1-[2-(dimethylamino)-3-methylbutyl]-3-(3-nitrophenyl)urea has a molecular weight of 294.36 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-3-methylbutyl]-3-(3-nitrophenyl)urea is sourced from PubChem (CID 42939776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).