1-N-[2-[4-[(1Z)-buta-1,3-dienyl]-2,5-dimethyl-1H-pyrrol-3-yl]ethyl]-2,6-dichlorobenzene-1,4-diamine

C18H21Cl2N3 — CID 126603042

IUPAC1-N-[2-[4-[(1Z)-buta-1,3-dienyl]-2,5-dimethyl-1H-pyrrol-3-yl]ethyl]-2,6-dichlorobenzene-1,4-diamine
SMILESC=C/C=C\c1c(C)[nH]c(C)c1CCNc1c(Cl)cc(N)cc1Cl
InChIInChI=1S/C18H21Cl2N3/c1-4-5-6-14-11(2)23-12(3)15(14)7-8-22-18-16(19)9-13(21)10-17(18)20/h4-6,9-10,22-23H,1,7-8,21H2,2-3H3/b6-5-
InChIKeyCGKXFJWVVVUBOK-WAYWQWQTSA-N
MW350.29 g/mol
LogP5.37
Rot. Bonds6

About 1-N-[2-[4-[(1Z)-buta-1,3-dienyl]-2,5-dimethyl-1H-pyrrol-3-yl]ethyl]-2,6-dichlorobenzene-1,4-diamine

1-N-[2-[4-[(1Z)-buta-1,3-dienyl]-2,5-dimethyl-1H-pyrrol-3-yl]ethyl]-2,6-dichlorobenzene-1,4-diamine (PubChem CID 126603042) has the molecular formula C18H21Cl2N3 and a molecular weight of 350.29 g/mol. Its IUPAC name is 1-N-[2-[4-[(1Z)-buta-1,3-dienyl]-2,5-dimethyl-1H-pyrrol-3-yl]ethyl]-2,6-dichlorobenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[2-[4-[(1Z)-buta-1,3-dienyl]-2,5-dimethyl-1H-pyrrol-3-yl]ethyl]-2,6-dichlorobenzene-1,4-diamine
PubChem CID126603042
Molecular FormulaC18H21Cl2N3
Molecular Weight350.29 g/mol
Exact Mass349.11
IUPAC Name1-N-[2-[4-[(1Z)-buta-1,3-dienyl]-2,5-dimethyl-1H-pyrrol-3-yl]ethyl]-2,6-dichlorobenzene-1,4-diamine
SMILESC=C/C=C\c1c(C)[nH]c(C)c1CCNc1c(Cl)cc(N)cc1Cl
InChIInChI=1S/C18H21Cl2N3/c1-4-5-6-14-11(2)23-12(3)15(14)7-8-22-18-16(19)9-13(21)10-17(18)20/h4-6,9-10,22-23H,1,7-8,21H2,2-3H3/b6-5-
InChIKeyCGKXFJWVVVUBOK-WAYWQWQTSA-N
XLogP5.37
TPSA53.84 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.29
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-[2-[4-[(1Z)-buta-1,3-dienyl]-2,5-dimethyl-1H-pyrrol-3-yl]ethyl]-2,6-dichlorobenzene-1,4-diamine?
The IUPAC name of 1-N-[2-[4-[(1Z)-buta-1,3-dienyl]-2,5-dimethyl-1H-pyrrol-3-yl]ethyl]-2,6-dichlorobenzene-1,4-diamine (CID 126603042) is 1-N-[2-[4-[(1Z)-buta-1,3-dienyl]-2,5-dimethyl-1H-pyrrol-3-yl]ethyl]-2,6-dichlorobenzene-1,4-diamine.
What is the SMILES notation for 1-N-[2-[4-[(1Z)-buta-1,3-dienyl]-2,5-dimethyl-1H-pyrrol-3-yl]ethyl]-2,6-dichlorobenzene-1,4-diamine?
The canonical SMILES for 1-N-[2-[4-[(1Z)-buta-1,3-dienyl]-2,5-dimethyl-1H-pyrrol-3-yl]ethyl]-2,6-dichlorobenzene-1,4-diamine is C=C/C=C\c1c(C)[nH]c(C)c1CCNc1c(Cl)cc(N)cc1Cl.
What is the InChIKey of 1-N-[2-[4-[(1Z)-buta-1,3-dienyl]-2,5-dimethyl-1H-pyrrol-3-yl]ethyl]-2,6-dichlorobenzene-1,4-diamine?
The InChIKey is CGKXFJWVVVUBOK-WAYWQWQTSA-N. The full InChI is InChI=1S/C18H21Cl2N3/c1-4-5-6-14-11(2)23-12(3)15(14)7-8-22-18-16(19)9-13(21)10-17(18)20/h4-6,9-10,22-23H,1,7-8,21H2,2-3H3/b6-5-.
What are the key properties of 1-N-[2-[4-[(1Z)-buta-1,3-dienyl]-2,5-dimethyl-1H-pyrrol-3-yl]ethyl]-2,6-dichlorobenzene-1,4-diamine?
1-N-[2-[4-[(1Z)-buta-1,3-dienyl]-2,5-dimethyl-1H-pyrrol-3-yl]ethyl]-2,6-dichlorobenzene-1,4-diamine has a molecular weight of 350.29 g/mol, XLogP of 5.37, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-[4-[(1Z)-buta-1,3-dienyl]-2,5-dimethyl-1H-pyrrol-3-yl]ethyl]-2,6-dichlorobenzene-1,4-diamine is sourced from PubChem (CID 126603042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).