4-(4-aminoheptan-4-yl)-N-[[4-[[1H-imidazol-2-ylmethyl(1H-pyrazol-5-ylmethyl)amino]methyl]phenyl]methyl]aniline

C29H39N7 — CID 174488227

IUPAC4-(4-aminoheptan-4-yl)-N-[[4-[[1H-imidazol-2-ylmethyl(1H-pyrazol-5-ylmethyl)amino]methyl]phenyl]methyl]aniline
SMILESCCCC(N)(CCC)c1ccc(NCc2ccc(CN(Cc3ccn[nH]3)Cc3ncc[nH]3)cc2)cc1
InChIInChI=1S/C29H39N7/c1-3-14-29(30,15-4-2)25-9-11-26(12-10-25)33-19-23-5-7-24(8-6-23)20-36(21-27-13-16-34-35-27)22-28-31-17-18-32-28/h5-13,16-18,33H,3-4,14-15,19-22,30H2,1-2H3,(H,31,32)(H,34,35)
InChIKeyYSJMPPICSNVQNH-UHFFFAOYSA-N
MW485.68 g/mol
LogP5.70
Rot. Bonds14

About 4-(4-aminoheptan-4-yl)-N-[[4-[[1H-imidazol-2-ylmethyl(1H-pyrazol-5-ylmethyl)amino]methyl]phenyl]methyl]aniline

4-(4-aminoheptan-4-yl)-N-[[4-[[1H-imidazol-2-ylmethyl(1H-pyrazol-5-ylmethyl)amino]methyl]phenyl]methyl]aniline (PubChem CID 174488227) has the molecular formula C29H39N7 and a molecular weight of 485.68 g/mol. Its IUPAC name is 4-(4-aminoheptan-4-yl)-N-[[4-[[1H-imidazol-2-ylmethyl(1H-pyrazol-5-ylmethyl)amino]methyl]phenyl]methyl]aniline.

Molecular Properties

Compound Name4-(4-aminoheptan-4-yl)-N-[[4-[[1H-imidazol-2-ylmethyl(1H-pyrazol-5-ylmethyl)amino]methyl]phenyl]methyl]aniline
PubChem CID174488227
Molecular FormulaC29H39N7
Molecular Weight485.68 g/mol
Exact Mass485.33
IUPAC Name4-(4-aminoheptan-4-yl)-N-[[4-[[1H-imidazol-2-ylmethyl(1H-pyrazol-5-ylmethyl)amino]methyl]phenyl]methyl]aniline
SMILESCCCC(N)(CCC)c1ccc(NCc2ccc(CN(Cc3ccn[nH]3)Cc3ncc[nH]3)cc2)cc1
InChIInChI=1S/C29H39N7/c1-3-14-29(30,15-4-2)25-9-11-26(12-10-25)33-19-23-5-7-24(8-6-23)20-36(21-27-13-16-34-35-27)22-28-31-17-18-32-28/h5-13,16-18,33H,3-4,14-15,19-22,30H2,1-2H3,(H,31,32)(H,34,35)
InChIKeyYSJMPPICSNVQNH-UHFFFAOYSA-N
XLogP5.70
TPSA98.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.68
LogP ≤ 55.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-aminoheptan-4-yl)-N-[[4-[[1H-imidazol-2-ylmethyl(1H-pyrazol-5-ylmethyl)amino]methyl]phenyl]methyl]aniline?
The IUPAC name of 4-(4-aminoheptan-4-yl)-N-[[4-[[1H-imidazol-2-ylmethyl(1H-pyrazol-5-ylmethyl)amino]methyl]phenyl]methyl]aniline (CID 174488227) is 4-(4-aminoheptan-4-yl)-N-[[4-[[1H-imidazol-2-ylmethyl(1H-pyrazol-5-ylmethyl)amino]methyl]phenyl]methyl]aniline.
What is the SMILES notation for 4-(4-aminoheptan-4-yl)-N-[[4-[[1H-imidazol-2-ylmethyl(1H-pyrazol-5-ylmethyl)amino]methyl]phenyl]methyl]aniline?
The canonical SMILES for 4-(4-aminoheptan-4-yl)-N-[[4-[[1H-imidazol-2-ylmethyl(1H-pyrazol-5-ylmethyl)amino]methyl]phenyl]methyl]aniline is CCCC(N)(CCC)c1ccc(NCc2ccc(CN(Cc3ccn[nH]3)Cc3ncc[nH]3)cc2)cc1.
What is the InChIKey of 4-(4-aminoheptan-4-yl)-N-[[4-[[1H-imidazol-2-ylmethyl(1H-pyrazol-5-ylmethyl)amino]methyl]phenyl]methyl]aniline?
The InChIKey is YSJMPPICSNVQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N7/c1-3-14-29(30,15-4-2)25-9-11-26(12-10-25)33-19-23-5-7-24(8-6-23)20-36(21-27-13-16-34-35-27)22-28-31-17-18-32-28/h5-13,16-18,33H,3-4,14-15,19-22,30H2,1-2H3,(H,31,32)(H,34,35).
What are the key properties of 4-(4-aminoheptan-4-yl)-N-[[4-[[1H-imidazol-2-ylmethyl(1H-pyrazol-5-ylmethyl)amino]methyl]phenyl]methyl]aniline?
4-(4-aminoheptan-4-yl)-N-[[4-[[1H-imidazol-2-ylmethyl(1H-pyrazol-5-ylmethyl)amino]methyl]phenyl]methyl]aniline has a molecular weight of 485.68 g/mol, XLogP of 5.70, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminoheptan-4-yl)-N-[[4-[[1H-imidazol-2-ylmethyl(1H-pyrazol-5-ylmethyl)amino]methyl]phenyl]methyl]aniline is sourced from PubChem (CID 174488227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).