1-(2-methyl-3-nitrophenyl)-3-[(2-morpholin-4-yl-4-pyridinyl)methyl]urea

C18H21N5O4 — CID 47032405

IUPAC1-(2-methyl-3-nitrophenyl)-3-[(2-morpholin-4-yl-4-pyridinyl)methyl]urea
SMILESCc1c(NC(=O)NCc2ccnc(N3CCOCC3)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H21N5O4/c1-13-15(3-2-4-16(13)23(25)26)21-18(24)20-12-14-5-6-19-17(11-14)22-7-9-27-10-8-22/h2-6,11H,7-10,12H2,1H3,(H2,20,21,24)
InChIKeyIIYXWTQTAMRXFI-UHFFFAOYSA-N
MW371.40 g/mol
LogP2.46
Rot. Bonds5

About 1-(2-methyl-3-nitrophenyl)-3-[(2-morpholin-4-yl-4-pyridinyl)methyl]urea

1-(2-methyl-3-nitrophenyl)-3-[(2-morpholin-4-yl-4-pyridinyl)methyl]urea (PubChem CID 47032405) has the molecular formula C18H21N5O4 and a molecular weight of 371.40 g/mol. Its IUPAC name is 1-(2-methyl-3-nitrophenyl)-3-[(2-morpholin-4-yl-4-pyridinyl)methyl]urea.

Molecular Properties

Compound Name1-(2-methyl-3-nitrophenyl)-3-[(2-morpholin-4-yl-4-pyridinyl)methyl]urea
PubChem CID47032405
Molecular FormulaC18H21N5O4
Molecular Weight371.40 g/mol
Exact Mass371.16
IUPAC Name1-(2-methyl-3-nitrophenyl)-3-[(2-morpholin-4-yl-4-pyridinyl)methyl]urea
SMILESCc1c(NC(=O)NCc2ccnc(N3CCOCC3)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H21N5O4/c1-13-15(3-2-4-16(13)23(25)26)21-18(24)20-12-14-5-6-19-17(11-14)22-7-9-27-10-8-22/h2-6,11H,7-10,12H2,1H3,(H2,20,21,24)
InChIKeyIIYXWTQTAMRXFI-UHFFFAOYSA-N
XLogP2.46
TPSA109.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-[2-methyl-5-[(2-morpholin-4-yl-4-pyridinyl)methylcarbamoylamino]phenyl]acetamide
CID 55745131
2-methyl-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]propanamide
CID 32585275
1-[(2-morpholin-4-yl-4-pyridinyl)methyl]-3-propan-2-ylurea
CID 36506612
1-(3,5-dichlorophenyl)-3-[(2-morpholin-4-yl-4-pyridinyl)methyl]urea
CID 55697105
2-(2-methylphenyl)-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]acetamide
CID 32586117
3-methyl-N-[4-[(2-morpholin-4-yl-4-pyridinyl)methylcarbamoylamino]phenyl]butanamide
CID 55698495
N-[(2-morpholin-4-yl-4-pyridinyl)methyl]butanamide
CID 32585359
1-(2-ethylphenyl)-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]urea
CID 50830250
1-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-methyl-3-nitrophenyl)urea
CID 55695385
1-(2-ethylphenyl)-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methyl]urea
CID 50830146
1-[(2-piperidin-1-yl-4-pyridinyl)methyl]-3-(2-pyrrolidin-1-ylphenyl)urea
CID 87003335
1-(2-fluorophenyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
CID 24651164

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-3-nitrophenyl)-3-[(2-morpholin-4-yl-4-pyridinyl)methyl]urea?
The IUPAC name of 1-(2-methyl-3-nitrophenyl)-3-[(2-morpholin-4-yl-4-pyridinyl)methyl]urea (CID 47032405) is 1-(2-methyl-3-nitrophenyl)-3-[(2-morpholin-4-yl-4-pyridinyl)methyl]urea.
What is the SMILES notation for 1-(2-methyl-3-nitrophenyl)-3-[(2-morpholin-4-yl-4-pyridinyl)methyl]urea?
The canonical SMILES for 1-(2-methyl-3-nitrophenyl)-3-[(2-morpholin-4-yl-4-pyridinyl)methyl]urea is Cc1c(NC(=O)NCc2ccnc(N3CCOCC3)c2)cccc1[N+](=O)[O-].
What is the InChIKey of 1-(2-methyl-3-nitrophenyl)-3-[(2-morpholin-4-yl-4-pyridinyl)methyl]urea?
The InChIKey is IIYXWTQTAMRXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4/c1-13-15(3-2-4-16(13)23(25)26)21-18(24)20-12-14-5-6-19-17(11-14)22-7-9-27-10-8-22/h2-6,11H,7-10,12H2,1H3,(H2,20,21,24).
What are the key properties of 1-(2-methyl-3-nitrophenyl)-3-[(2-morpholin-4-yl-4-pyridinyl)methyl]urea?
1-(2-methyl-3-nitrophenyl)-3-[(2-morpholin-4-yl-4-pyridinyl)methyl]urea has a molecular weight of 371.40 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-3-nitrophenyl)-3-[(2-morpholin-4-yl-4-pyridinyl)methyl]urea is sourced from PubChem (CID 47032405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).