1-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-quinolin-7-ylurea

C21H22N4O2 — CID 71455422

IUPAC1-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-quinolin-7-ylurea
SMILESC/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc3cccnc3c2)c1
InChIInChI=1S/C21H22N4O2/c1-14(25-27)16-6-4-8-17(12-16)21(2,3)24-20(26)23-18-10-9-15-7-5-11-22-19(15)13-18/h4-13,27H,1-3H3,(H2,23,24,26)/b25-14+
InChIKeyKKKTYCDDJCZBJH-AFUMVMLFSA-N
MW362.43 g/mol
LogP4.49
Rot. Bonds4

About 1-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-quinolin-7-ylurea

1-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-quinolin-7-ylurea (PubChem CID 71455422) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 1-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-quinolin-7-ylurea.

Molecular Properties

Compound Name1-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-quinolin-7-ylurea
PubChem CID71455422
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name1-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-quinolin-7-ylurea
SMILESC/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc3cccnc3c2)c1
InChIInChI=1S/C21H22N4O2/c1-14(25-27)16-6-4-8-17(12-16)21(2,3)24-20(26)23-18-10-9-15-7-5-11-22-19(15)13-18/h4-13,27H,1-3H3,(H2,23,24,26)/b25-14+
InChIKeyKKKTYCDDJCZBJH-AFUMVMLFSA-N
XLogP4.49
TPSA86.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-quinolin-7-ylurea?
The IUPAC name of 1-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-quinolin-7-ylurea (CID 71455422) is 1-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-quinolin-7-ylurea.
What is the SMILES notation for 1-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-quinolin-7-ylurea?
The canonical SMILES for 1-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-quinolin-7-ylurea is C/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc3cccnc3c2)c1.
What is the InChIKey of 1-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-quinolin-7-ylurea?
The InChIKey is KKKTYCDDJCZBJH-AFUMVMLFSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-14(25-27)16-6-4-8-17(12-16)21(2,3)24-20(26)23-18-10-9-15-7-5-11-22-19(15)13-18/h4-13,27H,1-3H3,(H2,23,24,26)/b25-14+.
What are the key properties of 1-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-quinolin-7-ylurea?
1-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-quinolin-7-ylurea has a molecular weight of 362.43 g/mol, XLogP of 4.49, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-quinolin-7-ylurea is sourced from PubChem (CID 71455422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).