1-[(1-hydroxycyclobutyl)methyl]-3-[4-(4-nitrophenyl)butyl]urea

C16H23N3O4 — CID 111444253

IUPAC1-[(1-hydroxycyclobutyl)methyl]-3-[4-(4-nitrophenyl)butyl]urea
SMILESO=C(NCCCCc1ccc([N+](=O)[O-])cc1)NCC1(O)CCC1
InChIInChI=1S/C16H23N3O4/c20-15(18-12-16(21)9-3-10-16)17-11-2-1-4-13-5-7-14(8-6-13)19(22)23/h5-8,21H,1-4,9-12H2,(H2,17,18,20)
InChIKeyUSQHSPZBVJBOCL-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.13
Rot. Bonds8

About 1-[(1-hydroxycyclobutyl)methyl]-3-[4-(4-nitrophenyl)butyl]urea

1-[(1-hydroxycyclobutyl)methyl]-3-[4-(4-nitrophenyl)butyl]urea (PubChem CID 111444253) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is 1-[(1-hydroxycyclobutyl)methyl]-3-[4-(4-nitrophenyl)butyl]urea.

Molecular Properties

Compound Name1-[(1-hydroxycyclobutyl)methyl]-3-[4-(4-nitrophenyl)butyl]urea
PubChem CID111444253
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name1-[(1-hydroxycyclobutyl)methyl]-3-[4-(4-nitrophenyl)butyl]urea
SMILESO=C(NCCCCc1ccc([N+](=O)[O-])cc1)NCC1(O)CCC1
InChIInChI=1S/C16H23N3O4/c20-15(18-12-16(21)9-3-10-16)17-11-2-1-4-13-5-7-14(8-6-13)19(22)23/h5-8,21H,1-4,9-12H2,(H2,17,18,20)
InChIKeyUSQHSPZBVJBOCL-UHFFFAOYSA-N
XLogP2.13
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.13
H-Bond Donors ≤ 53
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

1-amino-N-[4-(4-nitrophenyl)butyl]cyclopropane-1-carboxamide
CID 119778284
1-[3-[4-(dimethylamino)phenyl]propyl]-3-[(1-hydroxycyclopentyl)methyl]urea
CID 111104065
1-[(1-hydroxycyclobutyl)methyl]-3-(2-methyl-5-nitrophenyl)urea
CID 111437454
3-amino-N-[4-(4-nitrophenyl)butyl]propanamide
CID 119320506
N-[3-(4-nitrophenyl)propyl]acetamide
CID 58774168
N-[4-(4-nitrophenyl)butyl]-2-pyrrolidin-2-ylacetamide
CID 119778328
3-amino-N-[4-(4-nitrophenyl)butyl]propanamide;hydrochloride
CID 119320505
4-[4-(4-nitrophenyl)butylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673532
2-(4-aminophenyl)-N-[4-(4-nitrophenyl)butyl]acetamide;hydrochloride
CID 119778289
3-amino-2-methyl-N-[4-(4-nitrophenyl)butyl]butanamide
CID 120500594
1-amino-N-[2-(4-nitrophenyl)ethyl]cyclopropane-1-carboxamide
CID 65464485
4-(aminomethyl)-N-[4-(4-nitrophenyl)butyl]benzamide;hydrochloride
CID 119320517

Frequently Asked Questions

What is the IUPAC name of 1-[(1-hydroxycyclobutyl)methyl]-3-[4-(4-nitrophenyl)butyl]urea?
The IUPAC name of 1-[(1-hydroxycyclobutyl)methyl]-3-[4-(4-nitrophenyl)butyl]urea (CID 111444253) is 1-[(1-hydroxycyclobutyl)methyl]-3-[4-(4-nitrophenyl)butyl]urea.
What is the SMILES notation for 1-[(1-hydroxycyclobutyl)methyl]-3-[4-(4-nitrophenyl)butyl]urea?
The canonical SMILES for 1-[(1-hydroxycyclobutyl)methyl]-3-[4-(4-nitrophenyl)butyl]urea is O=C(NCCCCc1ccc([N+](=O)[O-])cc1)NCC1(O)CCC1.
What is the InChIKey of 1-[(1-hydroxycyclobutyl)methyl]-3-[4-(4-nitrophenyl)butyl]urea?
The InChIKey is USQHSPZBVJBOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c20-15(18-12-16(21)9-3-10-16)17-11-2-1-4-13-5-7-14(8-6-13)19(22)23/h5-8,21H,1-4,9-12H2,(H2,17,18,20).
What are the key properties of 1-[(1-hydroxycyclobutyl)methyl]-3-[4-(4-nitrophenyl)butyl]urea?
1-[(1-hydroxycyclobutyl)methyl]-3-[4-(4-nitrophenyl)butyl]urea has a molecular weight of 321.38 g/mol, XLogP of 2.13, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-hydroxycyclobutyl)methyl]-3-[4-(4-nitrophenyl)butyl]urea is sourced from PubChem (CID 111444253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).