4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-N-(2-hydroxyethyl)benzamide

C35H33Cl2N5O2 — CID 118916071

IUPAC4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-N-(2-hydroxyethyl)benzamide
SMILESO=C(NCCO)c1ccc(N2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1
InChIInChI=1S/C35H33Cl2N5O2/c36-27-8-1-23(2-9-27)33(24-3-10-28(37)11-4-24)26-7-14-32-31(21-26)34(40-22-39-32)41-29-15-18-42(19-16-29)30-12-5-25(6-13-30)35(44)38-17-20-43/h1-14,21-22,29,33,43H,15-20H2,(H,38,44)(H,39,40,41)
InChIKeyRHICYASAKXOXMC-UHFFFAOYSA-N
MW626.59 g/mol
LogP6.92
Rot. Bonds9

About 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-N-(2-hydroxyethyl)benzamide

4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-N-(2-hydroxyethyl)benzamide (PubChem CID 118916071) has the molecular formula C35H33Cl2N5O2 and a molecular weight of 626.59 g/mol. Its IUPAC name is 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-N-(2-hydroxyethyl)benzamide.

Molecular Properties

Compound Name4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-N-(2-hydroxyethyl)benzamide
PubChem CID118916071
Molecular FormulaC35H33Cl2N5O2
Molecular Weight626.59 g/mol
Exact Mass625.20
IUPAC Name4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-N-(2-hydroxyethyl)benzamide
SMILESO=C(NCCO)c1ccc(N2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1
InChIInChI=1S/C35H33Cl2N5O2/c36-27-8-1-23(2-9-27)33(24-3-10-28(37)11-4-24)26-7-14-32-31(21-26)34(40-22-39-32)41-29-15-18-42(19-16-29)30-12-5-25(6-13-30)35(44)38-17-20-43/h1-14,21-22,29,33,43H,15-20H2,(H,38,44)(H,39,40,41)
InChIKeyRHICYASAKXOXMC-UHFFFAOYSA-N
XLogP6.92
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.59
LogP ≤ 56.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

4-Chloro-N-[4-({[2-(methylamino)quinazolin-4-yl]amino}methyl)phenyl]benzamide
CID 25025707
4-chloro-N-[4-({[6-methyl-2-(methylamino)quinazolin-4-yl]amino}methyl)phenyl]benzamide
CID 25025710
N-{4-[4-(4-Chloro-phenylamino)-quinazolin-2-ylamino]-cyclohexylmethyl}-benzamide
CID 44271468
N-{4-[4-(4-Chloro-phenylamino)-quinazolin-2-ylamino]-cyclohexylmethyl}-N-methyl-benzamide
CID 44271541
4-chloro-N-[4-({[8-methyl-2-(methylamino)quinazolin-4-yl]amino}methyl)phenyl]benzamide
CID 44818312
(R)-2-amino-3-(4-chlorophenyl)-1-(4-(6-phenylquinazolin-4-yl)piperazin-1-yl)propan-1-one
CID 52944431
2-([6-[bis(4-chlorophenyl)methyl]-4-([[3-(trifluoromethyl)phenyl]methyl]amino)quinazolin-2-yl]oxy)-N-(2-hydroxyethyl)acetamide
CID 118916083
4-((4-((6-(bis(4-chlorophenyl)methyl)quinazolin-4-yl)amino)piperidin-1-yl)sulfonyl)-N-(1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl)benzamide
CID 118916121
4-[[(1R)-1-[3-[(4-chloro-3-methylbenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
CID 46869183
4-[1-[3-[(4-Chloro-3-fluorobenzoyl)amino]phenyl]ethylamino]quinazoline-8-carboxamide
CID 66762438
4-[[3-[(4-Chlorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide
CID 66763255
3-[(6-chloro-4-phenyl-2-quinazolinyl)amino]-N-(2-hydroxyethyl)benzamide
CID 1936382

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-N-(2-hydroxyethyl)benzamide?
The IUPAC name of 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-N-(2-hydroxyethyl)benzamide (CID 118916071) is 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-N-(2-hydroxyethyl)benzamide.
What is the SMILES notation for 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-N-(2-hydroxyethyl)benzamide?
The canonical SMILES for 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-N-(2-hydroxyethyl)benzamide is O=C(NCCO)c1ccc(N2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1.
What is the InChIKey of 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-N-(2-hydroxyethyl)benzamide?
The InChIKey is RHICYASAKXOXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33Cl2N5O2/c36-27-8-1-23(2-9-27)33(24-3-10-28(37)11-4-24)26-7-14-32-31(21-26)34(40-22-39-32)41-29-15-18-42(19-16-29)30-12-5-25(6-13-30)35(44)38-17-20-43/h1-14,21-22,29,33,43H,15-20H2,(H,38,44)(H,39,40,41).
What are the key properties of 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-N-(2-hydroxyethyl)benzamide?
4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-N-(2-hydroxyethyl)benzamide has a molecular weight of 626.59 g/mol, XLogP of 6.92, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-N-(2-hydroxyethyl)benzamide is sourced from PubChem (CID 118916071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).