N'-ethyl-N'-[6-imino-9-(3-methoxyphenyl)xanthen-3-yl]-N,N-dimethylpropane-1,3-diamine

C27H31N3O2 — CID 23787787

IUPACN'-ethyl-N'-[6-imino-9-(3-methoxyphenyl)xanthen-3-yl]-N,N-dimethylpropane-1,3-diamine
SMILES[H]/N=c1\ccc2c(-c3cccc(OC)c3)c3ccc(N(CC)CCCN(C)C)cc3oc-2c1
InChIInChI=1S/C27H31N3O2/c1-5-30(15-7-14-29(2)3)21-11-13-24-26(18-21)32-25-17-20(28)10-12-23(25)27(24)19-8-6-9-22(16-19)31-4/h6,8-13,16-18,28H,5,7,14-15H2,1-4H3/b28-20+
InChIKeyPVDPATJASQQOPY-VFCFBJKWSA-N
MW429.56 g/mol
LogP5.47
Rot. Bonds8

About N'-ethyl-N'-[6-imino-9-(3-methoxyphenyl)xanthen-3-yl]-N,N-dimethylpropane-1,3-diamine

N'-ethyl-N'-[6-imino-9-(3-methoxyphenyl)xanthen-3-yl]-N,N-dimethylpropane-1,3-diamine (PubChem CID 23787787) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is N'-ethyl-N'-[6-imino-9-(3-methoxyphenyl)xanthen-3-yl]-N,N-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-ethyl-N'-[6-imino-9-(3-methoxyphenyl)xanthen-3-yl]-N,N-dimethylpropane-1,3-diamine
PubChem CID23787787
Molecular FormulaC27H31N3O2
Molecular Weight429.56 g/mol
Exact Mass429.24
IUPAC NameN'-ethyl-N'-[6-imino-9-(3-methoxyphenyl)xanthen-3-yl]-N,N-dimethylpropane-1,3-diamine
SMILES[H]/N=c1\ccc2c(-c3cccc(OC)c3)c3ccc(N(CC)CCCN(C)C)cc3oc-2c1
InChIInChI=1S/C27H31N3O2/c1-5-30(15-7-14-29(2)3)21-11-13-24-26(18-21)32-25-17-20(28)10-12-23(25)27(24)19-8-6-9-22(16-19)31-4/h6,8-13,16-18,28H,5,7,14-15H2,1-4H3/b28-20+
InChIKeyPVDPATJASQQOPY-VFCFBJKWSA-N
XLogP5.47
TPSA52.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-ethyl-N'-[6-imino-9-(3-methoxyphenyl)xanthen-3-yl]-N,N-dimethylpropane-1,3-diamine?
The IUPAC name of N'-ethyl-N'-[6-imino-9-(3-methoxyphenyl)xanthen-3-yl]-N,N-dimethylpropane-1,3-diamine (CID 23787787) is N'-ethyl-N'-[6-imino-9-(3-methoxyphenyl)xanthen-3-yl]-N,N-dimethylpropane-1,3-diamine.
What is the SMILES notation for N'-ethyl-N'-[6-imino-9-(3-methoxyphenyl)xanthen-3-yl]-N,N-dimethylpropane-1,3-diamine?
The canonical SMILES for N'-ethyl-N'-[6-imino-9-(3-methoxyphenyl)xanthen-3-yl]-N,N-dimethylpropane-1,3-diamine is [H]/N=c1\ccc2c(-c3cccc(OC)c3)c3ccc(N(CC)CCCN(C)C)cc3oc-2c1.
What is the InChIKey of N'-ethyl-N'-[6-imino-9-(3-methoxyphenyl)xanthen-3-yl]-N,N-dimethylpropane-1,3-diamine?
The InChIKey is PVDPATJASQQOPY-VFCFBJKWSA-N. The full InChI is InChI=1S/C27H31N3O2/c1-5-30(15-7-14-29(2)3)21-11-13-24-26(18-21)32-25-17-20(28)10-12-23(25)27(24)19-8-6-9-22(16-19)31-4/h6,8-13,16-18,28H,5,7,14-15H2,1-4H3/b28-20+.
What are the key properties of N'-ethyl-N'-[6-imino-9-(3-methoxyphenyl)xanthen-3-yl]-N,N-dimethylpropane-1,3-diamine?
N'-ethyl-N'-[6-imino-9-(3-methoxyphenyl)xanthen-3-yl]-N,N-dimethylpropane-1,3-diamine has a molecular weight of 429.56 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-N'-[6-imino-9-(3-methoxyphenyl)xanthen-3-yl]-N,N-dimethylpropane-1,3-diamine is sourced from PubChem (CID 23787787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).