4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-4-oxobutanamide

C30H29Cl2N5O2 — CID 118916084

IUPAC4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-4-oxobutanamide
SMILESNC(=O)CCC(=O)N1CCC(Nc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1
InChIInChI=1S/C30H29Cl2N5O2/c31-22-6-1-19(2-7-22)29(20-3-8-23(32)9-4-20)21-5-10-26-25(17-21)30(35-18-34-26)36-24-13-15-37(16-14-24)28(39)12-11-27(33)38/h1-10,17-18,24,29H,11-16H2,(H2,33,38)(H,34,35,36)
InChIKeyDNPZTLHKZAKRJY-UHFFFAOYSA-N
MW562.50 g/mol
LogP5.79
Rot. Bonds8

About 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-4-oxobutanamide

4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-4-oxobutanamide (PubChem CID 118916084) has the molecular formula C30H29Cl2N5O2 and a molecular weight of 562.50 g/mol. Its IUPAC name is 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-4-oxobutanamide.

Molecular Properties

Compound Name4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-4-oxobutanamide
PubChem CID118916084
Molecular FormulaC30H29Cl2N5O2
Molecular Weight562.50 g/mol
Exact Mass561.17
IUPAC Name4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-4-oxobutanamide
SMILESNC(=O)CCC(=O)N1CCC(Nc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1
InChIInChI=1S/C30H29Cl2N5O2/c31-22-6-1-19(2-7-22)29(20-3-8-23(32)9-4-20)21-5-10-26-25(17-21)30(35-18-34-26)36-24-13-15-37(16-14-24)28(39)12-11-27(33)38/h1-10,17-18,24,29H,11-16H2,(H2,33,38)(H,34,35,36)
InChIKeyDNPZTLHKZAKRJY-UHFFFAOYSA-N
XLogP5.79
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.50
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(4-((3-Chlorobenzyl)amino)-2-(4-(2-(dimethylamino)ethyl)piperazin-1-yl)quinazolin-6-yl)-1-methylpyridin-2(1H)-one
CID 129182189
N-[1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]acetamide
CID 68486699
6-(2-chlorophenyl)-N-piperidin-4-ylquinazolin-4-amine
CID 3233369
N-[(1R)-1-[4-[(8-methyl-6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]acetamide
CID 71583604
(R)-2-amino-3-(4-chlorophenyl)-1-(4-(quinazolin-4-yl)piperazin-1-yl)propan-1-one
CID 11246455
N'-(2-{4-[bis-(4-chlorophenyl)methyl]piperazin-1-ylmethyl}quinazolin-4-yl)-N,N-dimethylpropane-1,3-diamine
CID 12001922
N-[(1R)-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]acetamide
CID 24737670
N-[(1S)-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]acetamide
CID 24891701
2-Chloro-N-[4-({[2-(methylamino)quinazolin-4-yl]amino}methyl)phenyl]isonicotinamide
CID 25025510
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}-acetamide
CID 44271525
N-{4-[4-(4-Chloro-phenylamino)-quinazolin-2-ylamino]-cyclohexylmethyl}-N-methyl-acetamide
CID 44271533

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-4-oxobutanamide?
The IUPAC name of 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-4-oxobutanamide (CID 118916084) is 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-4-oxobutanamide.
What is the SMILES notation for 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-4-oxobutanamide?
The canonical SMILES for 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-4-oxobutanamide is NC(=O)CCC(=O)N1CCC(Nc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1.
What is the InChIKey of 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-4-oxobutanamide?
The InChIKey is DNPZTLHKZAKRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29Cl2N5O2/c31-22-6-1-19(2-7-22)29(20-3-8-23(32)9-4-20)21-5-10-26-25(17-21)30(35-18-34-26)36-24-13-15-37(16-14-24)28(39)12-11-27(33)38/h1-10,17-18,24,29H,11-16H2,(H2,33,38)(H,34,35,36).
What are the key properties of 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-4-oxobutanamide?
4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-4-oxobutanamide has a molecular weight of 562.50 g/mol, XLogP of 5.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 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]-4-oxobutanamide is sourced from PubChem (CID 118916084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).