N-[2-(3,4-diethoxyphenyl)ethyl]-4-(4-methylpiperidin-1-yl)quinazoline-2-carboxamide

C27H34N4O3 — CID 53012888

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-4-(4-methylpiperidin-1-yl)quinazoline-2-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2nc(N3CCC(C)CC3)c3ccccc3n2)cc1OCC
InChIInChI=1S/C27H34N4O3/c1-4-33-23-11-10-20(18-24(23)34-5-2)12-15-28-27(32)25-29-22-9-7-6-8-21(22)26(30-25)31-16-13-19(3)14-17-31/h6-11,18-19H,4-5,12-17H2,1-3H3,(H,28,32)
InChIKeyUEWMJMCJKWQZTF-UHFFFAOYSA-N
MW462.59 g/mol
LogP4.64
Rot. Bonds9

About N-[2-(3,4-diethoxyphenyl)ethyl]-4-(4-methylpiperidin-1-yl)quinazoline-2-carboxamide

N-[2-(3,4-diethoxyphenyl)ethyl]-4-(4-methylpiperidin-1-yl)quinazoline-2-carboxamide (PubChem CID 53012888) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-4-(4-methylpiperidin-1-yl)quinazoline-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]-4-(4-methylpiperidin-1-yl)quinazoline-2-carboxamide
PubChem CID53012888
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-4-(4-methylpiperidin-1-yl)quinazoline-2-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2nc(N3CCC(C)CC3)c3ccccc3n2)cc1OCC
InChIInChI=1S/C27H34N4O3/c1-4-33-23-11-10-20(18-24(23)34-5-2)12-15-28-27(32)25-29-22-9-7-6-8-21(22)26(30-25)31-16-13-19(3)14-17-31/h6-11,18-19H,4-5,12-17H2,1-3H3,(H,28,32)
InChIKeyUEWMJMCJKWQZTF-UHFFFAOYSA-N
XLogP4.64
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-4-(4-methylpiperidin-1-yl)quinazoline-2-carboxamide?
The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-4-(4-methylpiperidin-1-yl)quinazoline-2-carboxamide (CID 53012888) is N-[2-(3,4-diethoxyphenyl)ethyl]-4-(4-methylpiperidin-1-yl)quinazoline-2-carboxamide.
What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-4-(4-methylpiperidin-1-yl)quinazoline-2-carboxamide?
The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-4-(4-methylpiperidin-1-yl)quinazoline-2-carboxamide is CCOc1ccc(CCNC(=O)c2nc(N3CCC(C)CC3)c3ccccc3n2)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-4-(4-methylpiperidin-1-yl)quinazoline-2-carboxamide?
The InChIKey is UEWMJMCJKWQZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3/c1-4-33-23-11-10-20(18-24(23)34-5-2)12-15-28-27(32)25-29-22-9-7-6-8-21(22)26(30-25)31-16-13-19(3)14-17-31/h6-11,18-19H,4-5,12-17H2,1-3H3,(H,28,32).
What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-4-(4-methylpiperidin-1-yl)quinazoline-2-carboxamide?
N-[2-(3,4-diethoxyphenyl)ethyl]-4-(4-methylpiperidin-1-yl)quinazoline-2-carboxamide has a molecular weight of 462.59 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyphenyl)ethyl]-4-(4-methylpiperidin-1-yl)quinazoline-2-carboxamide is sourced from PubChem (CID 53012888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).