N-cyclopropyl-4-[3-[(3-methyl-4-oxoquinazolin-2-yl)methylamino]-3-oxoprop-1-enyl]benzamide

C23H22N4O3 — CID 91944049

IUPACN-cyclopropyl-4-[3-[(3-methyl-4-oxoquinazolin-2-yl)methylamino]-3-oxoprop-1-enyl]benzamide
SMILESCn1c(CNC(=O)C=Cc2ccc(C(=O)NC3CC3)cc2)nc2ccccc2c1=O
InChIInChI=1S/C23H22N4O3/c1-27-20(26-19-5-3-2-4-18(19)23(27)30)14-24-21(28)13-8-15-6-9-16(10-7-15)22(29)25-17-11-12-17/h2-10,13,17H,11-12,14H2,1H3,(H,24,28)(H,25,29)
InChIKeyPJFIEBNQOIZTGJ-UHFFFAOYSA-N
MW402.45 g/mol
LogP2.16
Rot. Bonds6

About N-cyclopropyl-4-[3-[(3-methyl-4-oxoquinazolin-2-yl)methylamino]-3-oxoprop-1-enyl]benzamide

N-cyclopropyl-4-[3-[(3-methyl-4-oxoquinazolin-2-yl)methylamino]-3-oxoprop-1-enyl]benzamide (PubChem CID 91944049) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is N-cyclopropyl-4-[3-[(3-methyl-4-oxoquinazolin-2-yl)methylamino]-3-oxoprop-1-enyl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[3-[(3-methyl-4-oxoquinazolin-2-yl)methylamino]-3-oxoprop-1-enyl]benzamide
PubChem CID91944049
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC NameN-cyclopropyl-4-[3-[(3-methyl-4-oxoquinazolin-2-yl)methylamino]-3-oxoprop-1-enyl]benzamide
SMILESCn1c(CNC(=O)C=Cc2ccc(C(=O)NC3CC3)cc2)nc2ccccc2c1=O
InChIInChI=1S/C23H22N4O3/c1-27-20(26-19-5-3-2-4-18(19)23(27)30)14-24-21(28)13-8-15-6-9-16(10-7-15)22(29)25-17-11-12-17/h2-10,13,17H,11-12,14H2,1H3,(H,24,28)(H,25,29)
InChIKeyPJFIEBNQOIZTGJ-UHFFFAOYSA-N
XLogP2.16
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-4-[(E)-3-oxo-3-[(1-phenylpyrazol-4-yl)methylamino]prop-1-enyl]benzamide
CID 92851724
N-cyclopropyl-4-[(E)-3-oxo-3-[[4-(phenylmethoxymethyl)phenyl]methylamino]prop-1-enyl]benzamide
CID 55697987
N-[(3-methyl-4-oxoquinazolin-2-yl)methyl]pyridine-4-carboxamide
CID 84513157
4-[(E)-3-[(2-chlorophenyl)methylamino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide
CID 35504342
N-[(3-methyl-4-oxoquinazolin-2-yl)methyl]cyclohexanecarboxamide
CID 110351985
N-cyclopropyl-4-[(E)-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]benzamide
CID 35551214
3,4-difluoro-N-[(3-methyl-4-oxoquinazolin-2-yl)methyl]benzamide
CID 110352040
N-cyclopropyl-4-[(E)-3-oxo-3-(thiophen-2-ylmethylamino)prop-1-enyl]benzamide
CID 35561461
methyl N-[(3-methyl-4-oxoquinazolin-2-yl)methyl]carbamate
CID 110352045
N-cyclopropyl-4-[(E)-3-(4-methylpentylamino)-3-oxoprop-1-enyl]benzamide
CID 33077788
N-cyclopropyl-4-[(E)-3-(3-hydroxypropylamino)-3-oxoprop-1-enyl]benzamide
CID 78854415
N-cyclopropyl-4-[(E)-3-(3-methoxypropylamino)-3-oxoprop-1-enyl]benzamide
CID 35556653

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[3-[(3-methyl-4-oxoquinazolin-2-yl)methylamino]-3-oxoprop-1-enyl]benzamide?
The IUPAC name of N-cyclopropyl-4-[3-[(3-methyl-4-oxoquinazolin-2-yl)methylamino]-3-oxoprop-1-enyl]benzamide (CID 91944049) is N-cyclopropyl-4-[3-[(3-methyl-4-oxoquinazolin-2-yl)methylamino]-3-oxoprop-1-enyl]benzamide.
What is the SMILES notation for N-cyclopropyl-4-[3-[(3-methyl-4-oxoquinazolin-2-yl)methylamino]-3-oxoprop-1-enyl]benzamide?
The canonical SMILES for N-cyclopropyl-4-[3-[(3-methyl-4-oxoquinazolin-2-yl)methylamino]-3-oxoprop-1-enyl]benzamide is Cn1c(CNC(=O)C=Cc2ccc(C(=O)NC3CC3)cc2)nc2ccccc2c1=O.
What is the InChIKey of N-cyclopropyl-4-[3-[(3-methyl-4-oxoquinazolin-2-yl)methylamino]-3-oxoprop-1-enyl]benzamide?
The InChIKey is PJFIEBNQOIZTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-27-20(26-19-5-3-2-4-18(19)23(27)30)14-24-21(28)13-8-15-6-9-16(10-7-15)22(29)25-17-11-12-17/h2-10,13,17H,11-12,14H2,1H3,(H,24,28)(H,25,29).
What are the key properties of N-cyclopropyl-4-[3-[(3-methyl-4-oxoquinazolin-2-yl)methylamino]-3-oxoprop-1-enyl]benzamide?
N-cyclopropyl-4-[3-[(3-methyl-4-oxoquinazolin-2-yl)methylamino]-3-oxoprop-1-enyl]benzamide has a molecular weight of 402.45 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[3-[(3-methyl-4-oxoquinazolin-2-yl)methylamino]-3-oxoprop-1-enyl]benzamide is sourced from PubChem (CID 91944049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).