(3S,5R)-1-[3-(3,4-dichloroanilino)-5-(4-methoxyanilino)phenyl]piperidine-3,5-diamine

C24H27Cl2N5O — CID 58865935

IUPAC(3S,5R)-1-[3-(3,4-dichloroanilino)-5-(4-methoxyanilino)phenyl]piperidine-3,5-diamine
SMILESCOc1ccc(Nc2cc(Nc3ccc(Cl)c(Cl)c3)cc(N3C[C@H](N)C[C@H](N)C3)c2)cc1
InChIInChI=1S/C24H27Cl2N5O/c1-32-22-5-2-17(3-6-22)29-19-9-20(30-18-4-7-23(25)24(26)12-18)11-21(10-19)31-13-15(27)8-16(28)14-31/h2-7,9-12,15-16,29-30H,8,13-14,27-28H2,1H3/t15-,16+
InChIKeyRXLMEVLXPVHYGC-IYBDPMFKSA-N
MW472.42 g/mol
LogP5.35
Rot. Bonds6

About (3S,5R)-1-[3-(3,4-dichloroanilino)-5-(4-methoxyanilino)phenyl]piperidine-3,5-diamine

(3S,5R)-1-[3-(3,4-dichloroanilino)-5-(4-methoxyanilino)phenyl]piperidine-3,5-diamine (PubChem CID 58865935) has the molecular formula C24H27Cl2N5O and a molecular weight of 472.42 g/mol. Its IUPAC name is (3S,5R)-1-[3-(3,4-dichloroanilino)-5-(4-methoxyanilino)phenyl]piperidine-3,5-diamine.

Molecular Properties

Compound Name(3S,5R)-1-[3-(3,4-dichloroanilino)-5-(4-methoxyanilino)phenyl]piperidine-3,5-diamine
PubChem CID58865935
Molecular FormulaC24H27Cl2N5O
Molecular Weight472.42 g/mol
Exact Mass471.16
IUPAC Name(3S,5R)-1-[3-(3,4-dichloroanilino)-5-(4-methoxyanilino)phenyl]piperidine-3,5-diamine
SMILESCOc1ccc(Nc2cc(Nc3ccc(Cl)c(Cl)c3)cc(N3C[C@H](N)C[C@H](N)C3)c2)cc1
InChIInChI=1S/C24H27Cl2N5O/c1-32-22-5-2-17(3-6-22)29-19-9-20(30-18-4-7-23(25)24(26)12-18)11-21(10-19)31-13-15(27)8-16(28)14-31/h2-7,9-12,15-16,29-30H,8,13-14,27-28H2,1H3/t15-,16+
InChIKeyRXLMEVLXPVHYGC-IYBDPMFKSA-N
XLogP5.35
TPSA88.57 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.42
LogP ≤ 55.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-(3,4-dichloroanilino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine;hydrochloride
CID 169426364
6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-2-N-(3,4-dichlorophenyl)-1,3,5-triazine-2,4-diamine
CID 58948938
1-[4-anilino-6-(3,5-diaminopiperidin-1-yl)-2-pyridinyl]piperidine-3,5-diamine
CID 58949098
4-N-(3,4-dichlorophenyl)-2-N-(4-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112930759
1-(3,4-dichlorophenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
CID 3687659
3-N-(4-methoxyphenyl)-1-N-methylbenzene-1,3-diamine
CID 117027159
3,5,6-trichloro-N-(4-methoxyphenyl)pyridin-2-amine
CID 102749971
N-(3,4-dichlorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23485436
(3R,5S)-1-[4-(3-chloro-4-nitroanilino)-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine
CID 58949227
3-(3,4-dichloroanilino)-1-(4-methoxyphenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one
CID 17035506
(3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[4-(trifluoromethoxy)anilino]-1,3,5-triazin-2-yl]piperidine-3,5-diamine;hydrochloride
CID 161022740
1-(3,4-dichlorophenyl)-3-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7545335

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-1-[3-(3,4-dichloroanilino)-5-(4-methoxyanilino)phenyl]piperidine-3,5-diamine?
The IUPAC name of (3S,5R)-1-[3-(3,4-dichloroanilino)-5-(4-methoxyanilino)phenyl]piperidine-3,5-diamine (CID 58865935) is (3S,5R)-1-[3-(3,4-dichloroanilino)-5-(4-methoxyanilino)phenyl]piperidine-3,5-diamine.
What is the SMILES notation for (3S,5R)-1-[3-(3,4-dichloroanilino)-5-(4-methoxyanilino)phenyl]piperidine-3,5-diamine?
The canonical SMILES for (3S,5R)-1-[3-(3,4-dichloroanilino)-5-(4-methoxyanilino)phenyl]piperidine-3,5-diamine is COc1ccc(Nc2cc(Nc3ccc(Cl)c(Cl)c3)cc(N3C[C@H](N)C[C@H](N)C3)c2)cc1.
What is the InChIKey of (3S,5R)-1-[3-(3,4-dichloroanilino)-5-(4-methoxyanilino)phenyl]piperidine-3,5-diamine?
The InChIKey is RXLMEVLXPVHYGC-IYBDPMFKSA-N. The full InChI is InChI=1S/C24H27Cl2N5O/c1-32-22-5-2-17(3-6-22)29-19-9-20(30-18-4-7-23(25)24(26)12-18)11-21(10-19)31-13-15(27)8-16(28)14-31/h2-7,9-12,15-16,29-30H,8,13-14,27-28H2,1H3/t15-,16+.
What are the key properties of (3S,5R)-1-[3-(3,4-dichloroanilino)-5-(4-methoxyanilino)phenyl]piperidine-3,5-diamine?
(3S,5R)-1-[3-(3,4-dichloroanilino)-5-(4-methoxyanilino)phenyl]piperidine-3,5-diamine has a molecular weight of 472.42 g/mol, XLogP of 5.35, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-1-[3-(3,4-dichloroanilino)-5-(4-methoxyanilino)phenyl]piperidine-3,5-diamine is sourced from PubChem (CID 58865935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).