[3-amino-4-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]phenyl]-(1,4-diazepan-1-yl)methanone

C24H29Cl2N5O2 — CID 23878935

IUPAC[3-amino-4-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]phenyl]-(1,4-diazepan-1-yl)methanone
SMILESNc1cc(C(=O)N2CCCNCC2)ccc1N1CCCN(C(=O)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C24H29Cl2N5O2/c25-18-4-5-19(20(26)16-18)24(33)31-11-2-10-29(13-14-31)22-6-3-17(15-21(22)27)23(32)30-9-1-7-28-8-12-30/h3-6,15-16,28H,1-2,7-14,27H2
InChIKeyAZCLRFQDXYVSPO-UHFFFAOYSA-N
MW490.44 g/mol
LogP3.36
Rot. Bonds3

About [3-amino-4-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]phenyl]-(1,4-diazepan-1-yl)methanone

[3-amino-4-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]phenyl]-(1,4-diazepan-1-yl)methanone (PubChem CID 23878935) has the molecular formula C24H29Cl2N5O2 and a molecular weight of 490.44 g/mol. Its IUPAC name is [3-amino-4-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]phenyl]-(1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[3-amino-4-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]phenyl]-(1,4-diazepan-1-yl)methanone
PubChem CID23878935
Molecular FormulaC24H29Cl2N5O2
Molecular Weight490.44 g/mol
Exact Mass489.17
IUPAC Name[3-amino-4-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]phenyl]-(1,4-diazepan-1-yl)methanone
SMILESNc1cc(C(=O)N2CCCNCC2)ccc1N1CCCN(C(=O)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C24H29Cl2N5O2/c25-18-4-5-19(20(26)16-18)24(33)31-11-2-10-29(13-14-31)22-6-3-17(15-21(22)27)23(32)30-9-1-7-28-8-12-30/h3-6,15-16,28H,1-2,7-14,27H2
InChIKeyAZCLRFQDXYVSPO-UHFFFAOYSA-N
XLogP3.36
TPSA81.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.44
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-amino-4-(piperazine-1-carbonyl)phenyl]-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone
CID 23991156
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]phenyl]cyclohexanecarboxamide
CID 23877043
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide
CID 23856190
1-[4-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-fluorophenyl]ethanone
CID 599707
[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-(4-hydroxyphenyl)methanone
CID 2050587
4-chloro-2-(1,4-diazepan-1-yl)benzamide
CID 63082408
(4-amino-2-chlorophenyl)-piperazin-1-ylmethanone;dihydrochloride
CID 155098558
(2,4-dichlorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 1332392
(2-chlorophenyl)-(1,4-diazepan-1-yl)methanone
CID 16777333
N-[2-[4-(3-chlorobenzoyl)piperazin-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]-3,3-dimethylbutanamide
CID 23767695
methyl 4-[4-(1,4-diazepane-1-carbonyl)-2-nitrophenyl]-1,4-diazepane-1-carboxylate
CID 23877301
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]phenyl]-4-fluorobenzamide
CID 23877457

Frequently Asked Questions

What is the IUPAC name of [3-amino-4-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]phenyl]-(1,4-diazepan-1-yl)methanone?
The IUPAC name of [3-amino-4-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]phenyl]-(1,4-diazepan-1-yl)methanone (CID 23878935) is [3-amino-4-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]phenyl]-(1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [3-amino-4-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]phenyl]-(1,4-diazepan-1-yl)methanone?
The canonical SMILES for [3-amino-4-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]phenyl]-(1,4-diazepan-1-yl)methanone is Nc1cc(C(=O)N2CCCNCC2)ccc1N1CCCN(C(=O)c2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of [3-amino-4-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]phenyl]-(1,4-diazepan-1-yl)methanone?
The InChIKey is AZCLRFQDXYVSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29Cl2N5O2/c25-18-4-5-19(20(26)16-18)24(33)31-11-2-10-29(13-14-31)22-6-3-17(15-21(22)27)23(32)30-9-1-7-28-8-12-30/h3-6,15-16,28H,1-2,7-14,27H2.
What are the key properties of [3-amino-4-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]phenyl]-(1,4-diazepan-1-yl)methanone?
[3-amino-4-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]phenyl]-(1,4-diazepan-1-yl)methanone has a molecular weight of 490.44 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]phenyl]-(1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 23878935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).