N-(2-amino-2-methylpropyl)-N-[3-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]prop-2-enamide

C26H31ClN4O2 — CID 69474375

IUPACN-(2-amino-2-methylpropyl)-N-[3-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]prop-2-enamide
SMILESC=CC(=O)N(CC(C)Cc1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)CC(C)(C)N
InChIInChI=1S/C26H31ClN4O2/c1-5-24(32)30(17-26(3,4)28)15-18(2)13-23-29-22-14-20(27)11-12-21(22)25(33)31(23)16-19-9-7-6-8-10-19/h5-12,14,18H,1,13,15-17,28H2,2-4H3
InChIKeyKOXOADPCUYXQRR-UHFFFAOYSA-N
MW467.01 g/mol
LogP4.03
Rot. Bonds9

About N-(2-amino-2-methylpropyl)-N-[3-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]prop-2-enamide

N-(2-amino-2-methylpropyl)-N-[3-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]prop-2-enamide (PubChem CID 69474375) has the molecular formula C26H31ClN4O2 and a molecular weight of 467.01 g/mol. Its IUPAC name is N-(2-amino-2-methylpropyl)-N-[3-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]prop-2-enamide.

Molecular Properties

Compound NameN-(2-amino-2-methylpropyl)-N-[3-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]prop-2-enamide
PubChem CID69474375
Molecular FormulaC26H31ClN4O2
Molecular Weight467.01 g/mol
Exact Mass466.21
IUPAC NameN-(2-amino-2-methylpropyl)-N-[3-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]prop-2-enamide
SMILESC=CC(=O)N(CC(C)Cc1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)CC(C)(C)N
InChIInChI=1S/C26H31ClN4O2/c1-5-24(32)30(17-26(3,4)28)15-18(2)13-23-29-22-14-20(27)11-12-21(22)25(33)31(23)16-19-9-7-6-8-10-19/h5-12,14,18H,1,13,15-17,28H2,2-4H3
InChIKeyKOXOADPCUYXQRR-UHFFFAOYSA-N
XLogP4.03
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.01
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-methylpropyl)-N-[3-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]prop-2-enamide?
The IUPAC name of N-(2-amino-2-methylpropyl)-N-[3-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]prop-2-enamide (CID 69474375) is N-(2-amino-2-methylpropyl)-N-[3-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]prop-2-enamide.
What is the SMILES notation for N-(2-amino-2-methylpropyl)-N-[3-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]prop-2-enamide?
The canonical SMILES for N-(2-amino-2-methylpropyl)-N-[3-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]prop-2-enamide is C=CC(=O)N(CC(C)Cc1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)CC(C)(C)N.
What is the InChIKey of N-(2-amino-2-methylpropyl)-N-[3-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]prop-2-enamide?
The InChIKey is KOXOADPCUYXQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O2/c1-5-24(32)30(17-26(3,4)28)15-18(2)13-23-29-22-14-20(27)11-12-21(22)25(33)31(23)16-19-9-7-6-8-10-19/h5-12,14,18H,1,13,15-17,28H2,2-4H3.
What are the key properties of N-(2-amino-2-methylpropyl)-N-[3-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]prop-2-enamide?
N-(2-amino-2-methylpropyl)-N-[3-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]prop-2-enamide has a molecular weight of 467.01 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-methylpropyl)-N-[3-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]prop-2-enamide is sourced from PubChem (CID 69474375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).