N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(2-methoxyethyl)-2,4-dioxo-1H-quinazoline-7-carboxamide

C25H30ClN5O4 — CID 121020861

IUPACN-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(2-methoxyethyl)-2,4-dioxo-1H-quinazoline-7-carboxamide
SMILESCOCCn1c(=O)[nH]c2cc(C(=O)NCCCN3CCN(c4cccc(Cl)c4)CC3)ccc2c1=O
InChIInChI=1S/C25H30ClN5O4/c1-35-15-14-31-24(33)21-7-6-18(16-22(21)28-25(31)34)23(32)27-8-3-9-29-10-12-30(13-11-29)20-5-2-4-19(26)17-20/h2,4-7,16-17H,3,8-15H2,1H3,(H,27,32)(H,28,34)
InChIKeyVXJFHRPPYZSATM-UHFFFAOYSA-N
MW500.00 g/mol
LogP1.93
Rot. Bonds9

About N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(2-methoxyethyl)-2,4-dioxo-1H-quinazoline-7-carboxamide

N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(2-methoxyethyl)-2,4-dioxo-1H-quinazoline-7-carboxamide (PubChem CID 121020861) has the molecular formula C25H30ClN5O4 and a molecular weight of 500.00 g/mol. Its IUPAC name is N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(2-methoxyethyl)-2,4-dioxo-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(2-methoxyethyl)-2,4-dioxo-1H-quinazoline-7-carboxamide
PubChem CID121020861
Molecular FormulaC25H30ClN5O4
Molecular Weight500.00 g/mol
Exact Mass499.20
IUPAC NameN-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(2-methoxyethyl)-2,4-dioxo-1H-quinazoline-7-carboxamide
SMILESCOCCn1c(=O)[nH]c2cc(C(=O)NCCCN3CCN(c4cccc(Cl)c4)CC3)ccc2c1=O
InChIInChI=1S/C25H30ClN5O4/c1-35-15-14-31-24(33)21-7-6-18(16-22(21)28-25(31)34)23(32)27-8-3-9-29-10-12-30(13-11-29)20-5-2-4-19(26)17-20/h2,4-7,16-17H,3,8-15H2,1H3,(H,27,32)(H,28,34)
InChIKeyVXJFHRPPYZSATM-UHFFFAOYSA-N
XLogP1.93
TPSA99.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500500.00
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 5195635
N-[3-(2-ethylpiperidin-1-yl)propyl]-3-(2-methoxyethyl)-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 22423195
3-(2-methoxyethyl)-7-(4-phenylpiperazine-1-carbonyl)-1H-quinazoline-2,4-dione
CID 15988106
3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1H-quinazoline-2,4-dione;hydrochloride
CID 10674
3-[(3-fluorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 24804732
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methoxyacetamide
CID 56783071
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-6,7-dimethoxy-2-methyl-1-oxoisoquinoline-4-carboxamide
CID 3236581
2,4-dioxo-3-phenyl-N-(3-piperidin-1-ylpropyl)-1H-quinazoline-7-carboxamide
CID 41277198
(6aS)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-methyl-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide
CID 92751434
N-[5-[4-(3-methoxyphenyl)piperazin-1-yl]pentyl]naphthalene-2-carboxamide
CID 11270403
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide
CID 122176317
3-[6-[4-(3-chlorophenyl)piperazin-1-yl]-6-oxohexyl]-6,7-dimethoxy-1H-quinazoline-2,4-dione
CID 22423344

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(2-methoxyethyl)-2,4-dioxo-1H-quinazoline-7-carboxamide?
The IUPAC name of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(2-methoxyethyl)-2,4-dioxo-1H-quinazoline-7-carboxamide (CID 121020861) is N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(2-methoxyethyl)-2,4-dioxo-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(2-methoxyethyl)-2,4-dioxo-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(2-methoxyethyl)-2,4-dioxo-1H-quinazoline-7-carboxamide is COCCn1c(=O)[nH]c2cc(C(=O)NCCCN3CCN(c4cccc(Cl)c4)CC3)ccc2c1=O.
What is the InChIKey of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(2-methoxyethyl)-2,4-dioxo-1H-quinazoline-7-carboxamide?
The InChIKey is VXJFHRPPYZSATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O4/c1-35-15-14-31-24(33)21-7-6-18(16-22(21)28-25(31)34)23(32)27-8-3-9-29-10-12-30(13-11-29)20-5-2-4-19(26)17-20/h2,4-7,16-17H,3,8-15H2,1H3,(H,27,32)(H,28,34).
What are the key properties of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(2-methoxyethyl)-2,4-dioxo-1H-quinazoline-7-carboxamide?
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(2-methoxyethyl)-2,4-dioxo-1H-quinazoline-7-carboxamide has a molecular weight of 500.00 g/mol, XLogP of 1.93, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(2-methoxyethyl)-2,4-dioxo-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 121020861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).