3-chloro-N-(3-iminopropyl)-4-[4-[(Z)-3-(methylaminomethylimino)-1-(methylideneamino)but-1-enyl]-1,4-oxazepan-3-yl]aniline

C21H31ClN6O — CID 174001169

IUPAC3-chloro-N-(3-iminopropyl)-4-[4-[(Z)-3-(methylaminomethylimino)-1-(methylideneamino)but-1-enyl]-1,4-oxazepan-3-yl]aniline
SMILES[H]/N=C/CCNc1ccc(C2COCCCN2/C(=C/C(C)=NCNC)N=C)c(Cl)c1
InChIInChI=1S/C21H31ClN6O/c1-16(27-15-24-2)12-21(25-3)28-10-5-11-29-14-20(28)18-7-6-17(13-19(18)22)26-9-4-8-23/h6-8,12-13,20,23-24,26H,3-5,9-11,14-15H2,1-2H3/b21-12+,23-8+,27-16?
InChIKeyTVQAYKHSMMFFDQ-PSSKWCIZSA-N
MW418.97 g/mol
LogP3.73
Rot. Bonds10

About 3-chloro-N-(3-iminopropyl)-4-[4-[(Z)-3-(methylaminomethylimino)-1-(methylideneamino)but-1-enyl]-1,4-oxazepan-3-yl]aniline

3-chloro-N-(3-iminopropyl)-4-[4-[(Z)-3-(methylaminomethylimino)-1-(methylideneamino)but-1-enyl]-1,4-oxazepan-3-yl]aniline (PubChem CID 174001169) has the molecular formula C21H31ClN6O and a molecular weight of 418.97 g/mol. Its IUPAC name is 3-chloro-N-(3-iminopropyl)-4-[4-[(Z)-3-(methylaminomethylimino)-1-(methylideneamino)but-1-enyl]-1,4-oxazepan-3-yl]aniline.

Molecular Properties

Compound Name3-chloro-N-(3-iminopropyl)-4-[4-[(Z)-3-(methylaminomethylimino)-1-(methylideneamino)but-1-enyl]-1,4-oxazepan-3-yl]aniline
PubChem CID174001169
Molecular FormulaC21H31ClN6O
Molecular Weight418.97 g/mol
Exact Mass418.22
IUPAC Name3-chloro-N-(3-iminopropyl)-4-[4-[(Z)-3-(methylaminomethylimino)-1-(methylideneamino)but-1-enyl]-1,4-oxazepan-3-yl]aniline
SMILES[H]/N=C/CCNc1ccc(C2COCCCN2/C(=C/C(C)=NCNC)N=C)c(Cl)c1
InChIInChI=1S/C21H31ClN6O/c1-16(27-15-24-2)12-21(25-3)28-10-5-11-29-14-20(28)18-7-6-17(13-19(18)22)26-9-4-8-23/h6-8,12-13,20,23-24,26H,3-5,9-11,14-15H2,1-2H3/b21-12+,23-8+,27-16?
InChIKeyTVQAYKHSMMFFDQ-PSSKWCIZSA-N
XLogP3.73
TPSA85.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.97
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3-iminopropyl)-4-[4-[(Z)-3-(methylaminomethylimino)-1-(methylideneamino)but-1-enyl]-1,4-oxazepan-3-yl]aniline?
The IUPAC name of 3-chloro-N-(3-iminopropyl)-4-[4-[(Z)-3-(methylaminomethylimino)-1-(methylideneamino)but-1-enyl]-1,4-oxazepan-3-yl]aniline (CID 174001169) is 3-chloro-N-(3-iminopropyl)-4-[4-[(Z)-3-(methylaminomethylimino)-1-(methylideneamino)but-1-enyl]-1,4-oxazepan-3-yl]aniline.
What is the SMILES notation for 3-chloro-N-(3-iminopropyl)-4-[4-[(Z)-3-(methylaminomethylimino)-1-(methylideneamino)but-1-enyl]-1,4-oxazepan-3-yl]aniline?
The canonical SMILES for 3-chloro-N-(3-iminopropyl)-4-[4-[(Z)-3-(methylaminomethylimino)-1-(methylideneamino)but-1-enyl]-1,4-oxazepan-3-yl]aniline is [H]/N=C/CCNc1ccc(C2COCCCN2/C(=C/C(C)=NCNC)N=C)c(Cl)c1.
What is the InChIKey of 3-chloro-N-(3-iminopropyl)-4-[4-[(Z)-3-(methylaminomethylimino)-1-(methylideneamino)but-1-enyl]-1,4-oxazepan-3-yl]aniline?
The InChIKey is TVQAYKHSMMFFDQ-PSSKWCIZSA-N. The full InChI is InChI=1S/C21H31ClN6O/c1-16(27-15-24-2)12-21(25-3)28-10-5-11-29-14-20(28)18-7-6-17(13-19(18)22)26-9-4-8-23/h6-8,12-13,20,23-24,26H,3-5,9-11,14-15H2,1-2H3/b21-12+,23-8+,27-16?.
What are the key properties of 3-chloro-N-(3-iminopropyl)-4-[4-[(Z)-3-(methylaminomethylimino)-1-(methylideneamino)but-1-enyl]-1,4-oxazepan-3-yl]aniline?
3-chloro-N-(3-iminopropyl)-4-[4-[(Z)-3-(methylaminomethylimino)-1-(methylideneamino)but-1-enyl]-1,4-oxazepan-3-yl]aniline has a molecular weight of 418.97 g/mol, XLogP of 3.73, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3-iminopropyl)-4-[4-[(Z)-3-(methylaminomethylimino)-1-(methylideneamino)but-1-enyl]-1,4-oxazepan-3-yl]aniline is sourced from PubChem (CID 174001169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).