1-N-(1-benzylpiperidin-4-yl)-2-chlorobenzene-1,4-diamine;2-chloro-1-N-(2-methoxyethyl)-1-N-methylbenzene-1,4-diamine

C28H37Cl2N5O — CID 70138314

IUPAC1-N-(1-benzylpiperidin-4-yl)-2-chlorobenzene-1,4-diamine;2-chloro-1-N-(2-methoxyethyl)-1-N-methylbenzene-1,4-diamine
SMILESCOCCN(C)c1ccc(N)cc1Cl.Nc1ccc(NC2CCN(Cc3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C18H22ClN3.C10H15ClN2O/c19-17-12-15(20)6-7-18(17)21-16-8-10-22(11-9-16)13-14-4-2-1-3-5-14;1-13(5-6-14-2)10-4-3-8(12)7-9(10)11/h1-7,12,16,21H,8-11,13,20H2;3-4,7H,5-6,12H2,1-2H3
InChIKeyULZIINDHGVZXSH-UHFFFAOYSA-N
MW530.54 g/mol
LogP6.00
Rot. Bonds8

About 1-N-(1-benzylpiperidin-4-yl)-2-chlorobenzene-1,4-diamine;2-chloro-1-N-(2-methoxyethyl)-1-N-methylbenzene-1,4-diamine

1-N-(1-benzylpiperidin-4-yl)-2-chlorobenzene-1,4-diamine;2-chloro-1-N-(2-methoxyethyl)-1-N-methylbenzene-1,4-diamine (PubChem CID 70138314) has the molecular formula C28H37Cl2N5O and a molecular weight of 530.54 g/mol. Its IUPAC name is 1-N-(1-benzylpiperidin-4-yl)-2-chlorobenzene-1,4-diamine;2-chloro-1-N-(2-methoxyethyl)-1-N-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-(1-benzylpiperidin-4-yl)-2-chlorobenzene-1,4-diamine;2-chloro-1-N-(2-methoxyethyl)-1-N-methylbenzene-1,4-diamine
PubChem CID70138314
Molecular FormulaC28H37Cl2N5O
Molecular Weight530.54 g/mol
Exact Mass529.24
IUPAC Name1-N-(1-benzylpiperidin-4-yl)-2-chlorobenzene-1,4-diamine;2-chloro-1-N-(2-methoxyethyl)-1-N-methylbenzene-1,4-diamine
SMILESCOCCN(C)c1ccc(N)cc1Cl.Nc1ccc(NC2CCN(Cc3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C18H22ClN3.C10H15ClN2O/c19-17-12-15(20)6-7-18(17)21-16-8-10-22(11-9-16)13-14-4-2-1-3-5-14;1-13(5-6-14-2)10-4-3-8(12)7-9(10)11/h1-7,12,16,21H,8-11,13,20H2;3-4,7H,5-6,12H2,1-2H3
InChIKeyULZIINDHGVZXSH-UHFFFAOYSA-N
XLogP6.00
TPSA79.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.54
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-benzhydrylpiperazin-1-yl)-3-chlorophenyl]-2,2-dimethylpropanamide
CID 44526089
3-chloro-N-(4-methylbenzyl)-4-(4-morpholinyl)aniline
CID 882363
(4-Chloro-benzyl)-(4-morpholin-4-yl-phenyl)-amine
CID 479129
N-[(3-chlorophenyl)methyl]-4-morpholin-4-ylaniline
CID 29289496
N-[(2-chlorophenyl)methyl]-4-morpholin-4-ylaniline
CID 29778371
3-chloro-N-(4-fluorobenzyl)-4-(morpholin-4-yl)aniline
CID 6492062
1-(2-chlorophenyl)-N-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}piperidin-4-amine
CID 131912031
2-chloro-1-N-(2-methoxyethyl)-1-N-[[4-(trifluoromethyl)phenyl]methyl]benzene-1,4-diamine
CID 137531691
3-chloro-N-[(2-fluorophenyl)methyl]-4-morpholin-4-ylaniline
CID 49928460
3-chloro-4-morpholin-4-yl-N-[[2-(trifluoromethyl)phenyl]methyl]aniline
CID 49932124
N-[(2-chloro-6-fluorophenyl)methyl]-4-morpholin-4-ylaniline
CID 49949779
3-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-4-morpholin-4-ylaniline
CID 49949780

Frequently Asked Questions

What is the IUPAC name of 1-N-(1-benzylpiperidin-4-yl)-2-chlorobenzene-1,4-diamine;2-chloro-1-N-(2-methoxyethyl)-1-N-methylbenzene-1,4-diamine?
The IUPAC name of 1-N-(1-benzylpiperidin-4-yl)-2-chlorobenzene-1,4-diamine;2-chloro-1-N-(2-methoxyethyl)-1-N-methylbenzene-1,4-diamine (CID 70138314) is 1-N-(1-benzylpiperidin-4-yl)-2-chlorobenzene-1,4-diamine;2-chloro-1-N-(2-methoxyethyl)-1-N-methylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-(1-benzylpiperidin-4-yl)-2-chlorobenzene-1,4-diamine;2-chloro-1-N-(2-methoxyethyl)-1-N-methylbenzene-1,4-diamine?
The canonical SMILES for 1-N-(1-benzylpiperidin-4-yl)-2-chlorobenzene-1,4-diamine;2-chloro-1-N-(2-methoxyethyl)-1-N-methylbenzene-1,4-diamine is COCCN(C)c1ccc(N)cc1Cl.Nc1ccc(NC2CCN(Cc3ccccc3)CC2)c(Cl)c1.
What is the InChIKey of 1-N-(1-benzylpiperidin-4-yl)-2-chlorobenzene-1,4-diamine;2-chloro-1-N-(2-methoxyethyl)-1-N-methylbenzene-1,4-diamine?
The InChIKey is ULZIINDHGVZXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3.C10H15ClN2O/c19-17-12-15(20)6-7-18(17)21-16-8-10-22(11-9-16)13-14-4-2-1-3-5-14;1-13(5-6-14-2)10-4-3-8(12)7-9(10)11/h1-7,12,16,21H,8-11,13,20H2;3-4,7H,5-6,12H2,1-2H3.
What are the key properties of 1-N-(1-benzylpiperidin-4-yl)-2-chlorobenzene-1,4-diamine;2-chloro-1-N-(2-methoxyethyl)-1-N-methylbenzene-1,4-diamine?
1-N-(1-benzylpiperidin-4-yl)-2-chlorobenzene-1,4-diamine;2-chloro-1-N-(2-methoxyethyl)-1-N-methylbenzene-1,4-diamine has a molecular weight of 530.54 g/mol, XLogP of 6.00, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1-benzylpiperidin-4-yl)-2-chlorobenzene-1,4-diamine;2-chloro-1-N-(2-methoxyethyl)-1-N-methylbenzene-1,4-diamine is sourced from PubChem (CID 70138314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).