1-[benzyl-[4-[7-[4-[benzyl(1-hydroxyethyl)amino]butylamino]heptylamino]butyl]amino]ethanol

C33H56N4O2 — CID 19757907

IUPAC1-[benzyl-[4-[7-[4-[benzyl(1-hydroxyethyl)amino]butylamino]heptylamino]butyl]amino]ethanol
SMILESCC(O)N(CCCCNCCCCCCCNCCCCN(Cc1ccccc1)C(C)O)Cc1ccccc1
InChIInChI=1S/C33H56N4O2/c1-30(38)36(28-32-18-8-6-9-19-32)26-16-14-24-34-22-12-4-3-5-13-23-35-25-15-17-27-37(31(2)39)29-33-20-10-7-11-21-33/h6-11,18-21,30-31,34-35,38-39H,3-5,12-17,22-29H2,1-2H3
InChIKeyQUHXZRPKGNAHMR-UHFFFAOYSA-N
MW540.84 g/mol
LogP5.36
Rot. Bonds24

About 1-[benzyl-[4-[7-[4-[benzyl(1-hydroxyethyl)amino]butylamino]heptylamino]butyl]amino]ethanol

1-[benzyl-[4-[7-[4-[benzyl(1-hydroxyethyl)amino]butylamino]heptylamino]butyl]amino]ethanol (PubChem CID 19757907) has the molecular formula C33H56N4O2 and a molecular weight of 540.84 g/mol. Its IUPAC name is 1-[benzyl-[4-[7-[4-[benzyl(1-hydroxyethyl)amino]butylamino]heptylamino]butyl]amino]ethanol.

Molecular Properties

Compound Name1-[benzyl-[4-[7-[4-[benzyl(1-hydroxyethyl)amino]butylamino]heptylamino]butyl]amino]ethanol
PubChem CID19757907
Molecular FormulaC33H56N4O2
Molecular Weight540.84 g/mol
Exact Mass540.44
IUPAC Name1-[benzyl-[4-[7-[4-[benzyl(1-hydroxyethyl)amino]butylamino]heptylamino]butyl]amino]ethanol
SMILESCC(O)N(CCCCNCCCCCCCNCCCCN(Cc1ccccc1)C(C)O)Cc1ccccc1
InChIInChI=1S/C33H56N4O2/c1-30(38)36(28-32-18-8-6-9-19-32)26-16-14-24-34-22-12-4-3-5-13-23-35-25-15-17-27-37(31(2)39)29-33-20-10-7-11-21-33/h6-11,18-21,30-31,34-35,38-39H,3-5,12-17,22-29H2,1-2H3
InChIKeyQUHXZRPKGNAHMR-UHFFFAOYSA-N
XLogP5.36
TPSA71.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.84
LogP ≤ 55.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N'-benzyl-N-(2-methylpropyl)-N'-propan-2-ylpentane-1,5-diamine
CID 62423460
1-[4-(3-phenylpropylamino)butyl-[7-[4-(3-phenylpropylamino)butyl-(1-sulfanylethyl)amino]heptyl]amino]ethanethiol
CID 57303556
N'-benzyl-N-tert-butyl-N'-propan-2-ylpentane-1,5-diamine
CID 62423459
chloromethylbenzene;1-(dibenzylamino)ethanol
CID 66601956
N'-benzyl-N'-propan-2-ylheptane-1,7-diamine
CID 28597865
bis(N-benzyl-N-propan-2-ylhexadecan-1-amine);hydrobromide;hydrochloride
CID 173037592
1-[5-(benzylamino)pentylamino]ethanol
CID 23217639
(2R)-2-(dibenzylamino)propanoic acid
CID 10754456
1-[benzyl(1-hydroxyethyl)amino]ethanol;hydrochloride
CID 173430538
3-[benzyl(octyl)amino]-4-methylpentanoic acid
CID 23067239
N'-methyl-N-(2-methylpropyl)-N'-(2-phenylethyl)pentane-1,5-diamine
CID 65486366
N'-benzyl-N,N'-dimethylpentadecane-1,15-diamine
CID 90352637

Frequently Asked Questions

What is the IUPAC name of 1-[benzyl-[4-[7-[4-[benzyl(1-hydroxyethyl)amino]butylamino]heptylamino]butyl]amino]ethanol?
The IUPAC name of 1-[benzyl-[4-[7-[4-[benzyl(1-hydroxyethyl)amino]butylamino]heptylamino]butyl]amino]ethanol (CID 19757907) is 1-[benzyl-[4-[7-[4-[benzyl(1-hydroxyethyl)amino]butylamino]heptylamino]butyl]amino]ethanol.
What is the SMILES notation for 1-[benzyl-[4-[7-[4-[benzyl(1-hydroxyethyl)amino]butylamino]heptylamino]butyl]amino]ethanol?
The canonical SMILES for 1-[benzyl-[4-[7-[4-[benzyl(1-hydroxyethyl)amino]butylamino]heptylamino]butyl]amino]ethanol is CC(O)N(CCCCNCCCCCCCNCCCCN(Cc1ccccc1)C(C)O)Cc1ccccc1.
What is the InChIKey of 1-[benzyl-[4-[7-[4-[benzyl(1-hydroxyethyl)amino]butylamino]heptylamino]butyl]amino]ethanol?
The InChIKey is QUHXZRPKGNAHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H56N4O2/c1-30(38)36(28-32-18-8-6-9-19-32)26-16-14-24-34-22-12-4-3-5-13-23-35-25-15-17-27-37(31(2)39)29-33-20-10-7-11-21-33/h6-11,18-21,30-31,34-35,38-39H,3-5,12-17,22-29H2,1-2H3.
What are the key properties of 1-[benzyl-[4-[7-[4-[benzyl(1-hydroxyethyl)amino]butylamino]heptylamino]butyl]amino]ethanol?
1-[benzyl-[4-[7-[4-[benzyl(1-hydroxyethyl)amino]butylamino]heptylamino]butyl]amino]ethanol has a molecular weight of 540.84 g/mol, XLogP of 5.36, 24 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzyl-[4-[7-[4-[benzyl(1-hydroxyethyl)amino]butylamino]heptylamino]butyl]amino]ethanol is sourced from PubChem (CID 19757907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).