1-N,1-N,4-N-trimethyl-4-N-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]benzene-1,4-diamine

C25H37N3O4 — CID 101022137

IUPAC1-N,1-N,4-N-trimethyl-4-N-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]benzene-1,4-diamine
SMILESCN(C)c1ccc(N(C)c2ccc(N3CCOCCOCCOCCOCC3)cc2)cc1
InChIInChI=1S/C25H37N3O4/c1-26(2)22-4-6-23(7-5-22)27(3)24-8-10-25(11-9-24)28-12-14-29-16-18-31-20-21-32-19-17-30-15-13-28/h4-11H,12-21H2,1-3H3
InChIKeyQDXQGLFZPRHKMV-UHFFFAOYSA-N
MW443.59 g/mol
LogP3.41
Rot. Bonds4

About 1-N,1-N,4-N-trimethyl-4-N-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]benzene-1,4-diamine

1-N,1-N,4-N-trimethyl-4-N-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]benzene-1,4-diamine (PubChem CID 101022137) has the molecular formula C25H37N3O4 and a molecular weight of 443.59 g/mol. Its IUPAC name is 1-N,1-N,4-N-trimethyl-4-N-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]benzene-1,4-diamine.

Molecular Properties

Compound Name1-N,1-N,4-N-trimethyl-4-N-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]benzene-1,4-diamine
PubChem CID101022137
Molecular FormulaC25H37N3O4
Molecular Weight443.59 g/mol
Exact Mass443.28
IUPAC Name1-N,1-N,4-N-trimethyl-4-N-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]benzene-1,4-diamine
SMILESCN(C)c1ccc(N(C)c2ccc(N3CCOCCOCCOCCOCC3)cc2)cc1
InChIInChI=1S/C25H37N3O4/c1-26(2)22-4-6-23(7-5-22)27(3)24-8-10-25(11-9-24)28-12-14-29-16-18-31-20-21-32-19-17-30-15-13-28/h4-11H,12-21H2,1-3H3
InChIKeyQDXQGLFZPRHKMV-UHFFFAOYSA-N
XLogP3.41
TPSA46.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 11264229
[4-(dimethylamino)phenyl]-(4-morpholin-4-ylphenyl)methanone
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N,N-dimethyl-4-[(E)-[(E)-(4-morpholin-4-ylphenyl)methylidenehydrazinylidene]methyl]aniline
CID 154979796
2-[4-(dimethylamino)phenyl]-2-phenyl-2-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]acetonitrile
CID 15883913
16-(4-methylphenyl)-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
CID 71419396
4-(N-methyl-3-morpholin-4-ylanilino)phenol
CID 118954582
13-[4-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]phenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane
CID 102533214
N,N-dimethyl-4-piperazin-1-ylaniline
CID 4738754
4-(4-pyrrolidin-1-ylphenyl)morpholine
CID 67305085
3-[[4-(dimethylamino)phenyl]methyl]-1-methyl-1-[(4-morpholin-4-ylphenyl)methyl]urea
CID 38949614
(3S)-1-[4-(dimethylamino)phenyl]-3-(4-morpholin-4-ylanilino)pyrrolidine-2,5-dione
CID 1090068
13-(4-fluorophenyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane
CID 102356016

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,4-N-trimethyl-4-N-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]benzene-1,4-diamine?
The IUPAC name of 1-N,1-N,4-N-trimethyl-4-N-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]benzene-1,4-diamine (CID 101022137) is 1-N,1-N,4-N-trimethyl-4-N-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]benzene-1,4-diamine.
What is the SMILES notation for 1-N,1-N,4-N-trimethyl-4-N-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]benzene-1,4-diamine?
The canonical SMILES for 1-N,1-N,4-N-trimethyl-4-N-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]benzene-1,4-diamine is CN(C)c1ccc(N(C)c2ccc(N3CCOCCOCCOCCOCC3)cc2)cc1.
What is the InChIKey of 1-N,1-N,4-N-trimethyl-4-N-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]benzene-1,4-diamine?
The InChIKey is QDXQGLFZPRHKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O4/c1-26(2)22-4-6-23(7-5-22)27(3)24-8-10-25(11-9-24)28-12-14-29-16-18-31-20-21-32-19-17-30-15-13-28/h4-11H,12-21H2,1-3H3.
What are the key properties of 1-N,1-N,4-N-trimethyl-4-N-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]benzene-1,4-diamine?
1-N,1-N,4-N-trimethyl-4-N-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]benzene-1,4-diamine has a molecular weight of 443.59 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,4-N-trimethyl-4-N-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]benzene-1,4-diamine is sourced from PubChem (CID 101022137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).