N-butyl-4-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-2-methylpiperazine-1-carboxamide

C22H32ClN5O2 — CID 42714867

IUPACN-butyl-4-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-2-methylpiperazine-1-carboxamide
SMILESCCCCNC(=O)N1CCN(C(C)c2nc3ccc(Cl)cc3c(=O)n2CC)CC1C
InChIInChI=1S/C22H32ClN5O2/c1-5-7-10-24-22(30)28-12-11-26(14-15(28)3)16(4)20-25-19-9-8-17(23)13-18(19)21(29)27(20)6-2/h8-9,13,15-16H,5-7,10-12,14H2,1-4H3,(H,24,30)
InChIKeyHBTHGKHNIUZZBE-UHFFFAOYSA-N
MW433.98 g/mol
LogP3.65
Rot. Bonds6

About N-butyl-4-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-2-methylpiperazine-1-carboxamide

N-butyl-4-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-2-methylpiperazine-1-carboxamide (PubChem CID 42714867) has the molecular formula C22H32ClN5O2 and a molecular weight of 433.98 g/mol. Its IUPAC name is N-butyl-4-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-butyl-4-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-2-methylpiperazine-1-carboxamide
PubChem CID42714867
Molecular FormulaC22H32ClN5O2
Molecular Weight433.98 g/mol
Exact Mass433.22
IUPAC NameN-butyl-4-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-2-methylpiperazine-1-carboxamide
SMILESCCCCNC(=O)N1CCN(C(C)c2nc3ccc(Cl)cc3c(=O)n2CC)CC1C
InChIInChI=1S/C22H32ClN5O2/c1-5-7-10-24-22(30)28-12-11-26(14-15(28)3)16(4)20-25-19-9-8-17(23)13-18(19)21(29)27(20)6-2/h8-9,13,15-16H,5-7,10-12,14H2,1-4H3,(H,24,30)
InChIKeyHBTHGKHNIUZZBE-UHFFFAOYSA-N
XLogP3.65
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.98
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromophenyl)-4-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-2-methylpiperazine-1-carboxamide
CID 42714871
N-(3-bromophenyl)-4-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-2-methylpiperazine-1-carboxamide
CID 42714872
6-chloro-3-ethyl-2-[1-[3-methyl-4-(2-phenylbutanoyl)piperazin-1-yl]ethyl]quinazolin-4-one
CID 42714861
2-[(1S)-1-(butylamino)ethyl]-6-chloro-3-ethylquinazolin-4-one
CID 7301688
4-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(3,4-dichlorophenyl)-2-methylpiperazine-1-carboxamide
CID 5136438
4-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(3-fluorophenyl)-2-methylpiperazine-1-carboxamide
CID 42714450
4-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(2,4-difluorophenyl)-2-methylpiperazine-1-carboxamide
CID 59993137
4-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-N-(4-ethylphenyl)piperazine-1-carboxamide
CID 42714240
N-(2,4-dichlorophenyl)-4-[1-(3-ethyl-4-oxoquinazolin-2-yl)propyl]-2-methylpiperazine-1-carboxamide
CID 42714708
4-[1-(3-ethyl-4-oxoquinazolin-2-yl)propyl]-2-methyl-N-phenylpiperazine-1-carboxamide
CID 42714702
N-tert-butyl-4-[1-(3-ethyl-4-oxoquinazolin-2-yl)propyl]-2-methylpiperazine-1-carboxamide
CID 42714703
N-butyl-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7691661

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-2-methylpiperazine-1-carboxamide?
The IUPAC name of N-butyl-4-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-2-methylpiperazine-1-carboxamide (CID 42714867) is N-butyl-4-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for N-butyl-4-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-2-methylpiperazine-1-carboxamide?
The canonical SMILES for N-butyl-4-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-2-methylpiperazine-1-carboxamide is CCCCNC(=O)N1CCN(C(C)c2nc3ccc(Cl)cc3c(=O)n2CC)CC1C.
What is the InChIKey of N-butyl-4-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-2-methylpiperazine-1-carboxamide?
The InChIKey is HBTHGKHNIUZZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32ClN5O2/c1-5-7-10-24-22(30)28-12-11-26(14-15(28)3)16(4)20-25-19-9-8-17(23)13-18(19)21(29)27(20)6-2/h8-9,13,15-16H,5-7,10-12,14H2,1-4H3,(H,24,30).
What are the key properties of N-butyl-4-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-2-methylpiperazine-1-carboxamide?
N-butyl-4-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-2-methylpiperazine-1-carboxamide has a molecular weight of 433.98 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 42714867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).