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N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-[ethyl(propyl)amino]-2-oxoethyl]-4-methylbenzamide

C33H38ClN5O3 — CID 143056318

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-[ethyl(propyl)amino]-2-oxoethyl]-4-methylbenzamide
SMILESCCCN(CC)C(=O)C(c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1
InChIInChI=1S/C33H38ClN5O3/c1-4-19-37(5-2)33(42)29(38(20-9-18-35)31(40)25-14-12-23(3)13-15-25)30-36-28-21-26(34)16-17-27(28)32(41)39(30)22-24-10-7-6-8-11-24/h6-8,10-17,21,29H,4-5,9,18-20,22,35H2,1-3H3
InChIKeyKFHZAVBJGJTICF-UHFFFAOYSA-N
MW588.15 g/mol
LogP5.20
Rot. Bonds12

About N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-[ethyl(propyl)amino]-2-oxoethyl]-4-methylbenzamide

N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-[ethyl(propyl)amino]-2-oxoethyl]-4-methylbenzamide (PubChem CID 143056318) has the molecular formula C33H38ClN5O3 and a molecular weight of 588.15 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-[ethyl(propyl)amino]-2-oxoethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-[ethyl(propyl)amino]-2-oxoethyl]-4-methylbenzamide
PubChem CID143056318
Molecular FormulaC33H38ClN5O3
Molecular Weight588.15 g/mol
Exact Mass587.27
IUPAC NameN-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-[ethyl(propyl)amino]-2-oxoethyl]-4-methylbenzamide
SMILESCCCN(CC)C(=O)C(c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1
InChIInChI=1S/C33H38ClN5O3/c1-4-19-37(5-2)33(42)29(38(20-9-18-35)31(40)25-14-12-23(3)13-15-25)30-36-28-21-26(34)16-17-27(28)32(41)39(30)22-24-10-7-6-8-11-24/h6-8,10-17,21,29H,4-5,9,18-20,22,35H2,1-3H3
InChIKeyKFHZAVBJGJTICF-UHFFFAOYSA-N
XLogP5.20
TPSA101.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.15
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-[ethyl(propyl)amino]-2-oxoethyl]-4-methylbenzamide?
The IUPAC name of N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-[ethyl(propyl)amino]-2-oxoethyl]-4-methylbenzamide (CID 143056318) is N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-[ethyl(propyl)amino]-2-oxoethyl]-4-methylbenzamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-[ethyl(propyl)amino]-2-oxoethyl]-4-methylbenzamide?
The canonical SMILES for N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-[ethyl(propyl)amino]-2-oxoethyl]-4-methylbenzamide is CCCN(CC)C(=O)C(c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1.
What is the InChIKey of N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-[ethyl(propyl)amino]-2-oxoethyl]-4-methylbenzamide?
The InChIKey is KFHZAVBJGJTICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClN5O3/c1-4-19-37(5-2)33(42)29(38(20-9-18-35)31(40)25-14-12-23(3)13-15-25)30-36-28-21-26(34)16-17-27(28)32(41)39(30)22-24-10-7-6-8-11-24/h6-8,10-17,21,29H,4-5,9,18-20,22,35H2,1-3H3.
What are the key properties of N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-[ethyl(propyl)amino]-2-oxoethyl]-4-methylbenzamide?
N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-[ethyl(propyl)amino]-2-oxoethyl]-4-methylbenzamide has a molecular weight of 588.15 g/mol, XLogP of 5.20, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-[ethyl(propyl)amino]-2-oxoethyl]-4-methylbenzamide is sourced from PubChem (CID 143056318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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