N-[2-[[2-phenylmethoxy-1-(2H-tetrazol-5-yl)ethyl]-(2H-tetrazol-5-ylmethyl)amino]ethyl]-N,N',N'-tris(2H-tetrazol-5-ylmethyl)ethane-1,2-diamine

C22H31N23O — CID 118303920

IUPACN-[2-[[2-phenylmethoxy-1-(2H-tetrazol-5-yl)ethyl]-(2H-tetrazol-5-ylmethyl)amino]ethyl]-N,N',N'-tris(2H-tetrazol-5-ylmethyl)ethane-1,2-diamine
SMILESc1ccc(COCC(c2nn[nH]n2)N(CCN(CCN(Cc2nn[nH]n2)Cc2nn[nH]n2)Cc2nn[nH]n2)Cc2nn[nH]n2)cc1
InChIInChI=1S/C22H31N23O/c1-2-4-16(5-3-1)14-46-15-17(22-31-41-42-32-22)45(13-21-29-39-40-30-21)9-8-43(10-18-23-33-34-24-18)6-7-44(11-19-25-35-36-26-19)12-20-27-37-38-28-20/h1-5,17H,6-15H2,(H,23,24,33,34)(H,25,26,35,36)(H,27,28,37,38)(H,29,30,39,40)(H,31,32,41,42)
InChIKeyYPXYZQPUXOOJNK-UHFFFAOYSA-N
MW633.65 g/mol
LogP-2.78
Rot. Bonds20

About N-[2-[[2-phenylmethoxy-1-(2H-tetrazol-5-yl)ethyl]-(2H-tetrazol-5-ylmethyl)amino]ethyl]-N,N',N'-tris(2H-tetrazol-5-ylmethyl)ethane-1,2-diamine

N-[2-[[2-phenylmethoxy-1-(2H-tetrazol-5-yl)ethyl]-(2H-tetrazol-5-ylmethyl)amino]ethyl]-N,N',N'-tris(2H-tetrazol-5-ylmethyl)ethane-1,2-diamine (PubChem CID 118303920) has the molecular formula C22H31N23O and a molecular weight of 633.65 g/mol. Its IUPAC name is N-[2-[[2-phenylmethoxy-1-(2H-tetrazol-5-yl)ethyl]-(2H-tetrazol-5-ylmethyl)amino]ethyl]-N,N',N'-tris(2H-tetrazol-5-ylmethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[2-[[2-phenylmethoxy-1-(2H-tetrazol-5-yl)ethyl]-(2H-tetrazol-5-ylmethyl)amino]ethyl]-N,N',N'-tris(2H-tetrazol-5-ylmethyl)ethane-1,2-diamine
PubChem CID118303920
Molecular FormulaC22H31N23O
Molecular Weight633.65 g/mol
Exact Mass633.31
IUPAC NameN-[2-[[2-phenylmethoxy-1-(2H-tetrazol-5-yl)ethyl]-(2H-tetrazol-5-ylmethyl)amino]ethyl]-N,N',N'-tris(2H-tetrazol-5-ylmethyl)ethane-1,2-diamine
SMILESc1ccc(COCC(c2nn[nH]n2)N(CCN(CCN(Cc2nn[nH]n2)Cc2nn[nH]n2)Cc2nn[nH]n2)Cc2nn[nH]n2)cc1
InChIInChI=1S/C22H31N23O/c1-2-4-16(5-3-1)14-46-15-17(22-31-41-42-32-22)45(13-21-29-39-40-30-21)9-8-43(10-18-23-33-34-24-18)6-7-44(11-19-25-35-36-26-19)12-20-27-37-38-28-20/h1-5,17H,6-15H2,(H,23,24,33,34)(H,25,26,35,36)(H,27,28,37,38)(H,29,30,39,40)(H,31,32,41,42)
InChIKeyYPXYZQPUXOOJNK-UHFFFAOYSA-N
XLogP-2.78
TPSA291.25 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.65
LogP ≤ 5-2.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Analyze N-[2-[[2-phenylmethoxy-1-(2H-tetrazol-5-yl)ethyl]-(2H-tetrazol-5-ylmethyl)amino]ethyl]-N,N',N'-tris(2H-tetrazol-5-ylmethyl)ethane-1,2-diamine with MolForge

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Related Compounds

N'-benzyl-N'-(2H-tetrazol-5-ylmethyl)ethane-1,2-diamine
CID 130589983
[(1R)-2-phenylmethoxy-1-(2H-tetrazol-5-yl)ethyl]carbamic acid
CID 118308786
benzyl N-[(1S)-2,2-dimethyl-1-(2H-tetrazol-5-yl)propyl]carbamate
CID 57463446
N-[(1R)-1-phenyl-2-phenylmethoxyethyl]-N-prop-2-enylprop-2-en-1-amine
CID 11185890
[(2S)-1-amino-1-oxo-3-phenylmethoxypropan-2-yl]azanium chloride
CID 11447576
(2R)-2-(dibenzylamino)-3-phenylmethoxypropan-1-ol
CID 101031219
ethane;phenylmethoxymethylbenzene
CID 90943549
2,2-dibromoethoxymethylbenzene
CID 14668834
2-phenylmethoxyethane-1,1-diol
CID 59866645
(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-N-(2H-tetrazol-5-ylmethyl)ethanamine
CID 22859118
N-methyl-1,3-bis(phenylmethoxy)propan-2-amine
CID 20583824
(2S)-2-(dibenzylamino)-3-phenylmethoxypropanal
CID 11783340

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-phenylmethoxy-1-(2H-tetrazol-5-yl)ethyl]-(2H-tetrazol-5-ylmethyl)amino]ethyl]-N,N',N'-tris(2H-tetrazol-5-ylmethyl)ethane-1,2-diamine?
The IUPAC name of N-[2-[[2-phenylmethoxy-1-(2H-tetrazol-5-yl)ethyl]-(2H-tetrazol-5-ylmethyl)amino]ethyl]-N,N',N'-tris(2H-tetrazol-5-ylmethyl)ethane-1,2-diamine (CID 118303920) is N-[2-[[2-phenylmethoxy-1-(2H-tetrazol-5-yl)ethyl]-(2H-tetrazol-5-ylmethyl)amino]ethyl]-N,N',N'-tris(2H-tetrazol-5-ylmethyl)ethane-1,2-diamine.
What is the SMILES notation for N-[2-[[2-phenylmethoxy-1-(2H-tetrazol-5-yl)ethyl]-(2H-tetrazol-5-ylmethyl)amino]ethyl]-N,N',N'-tris(2H-tetrazol-5-ylmethyl)ethane-1,2-diamine?
The canonical SMILES for N-[2-[[2-phenylmethoxy-1-(2H-tetrazol-5-yl)ethyl]-(2H-tetrazol-5-ylmethyl)amino]ethyl]-N,N',N'-tris(2H-tetrazol-5-ylmethyl)ethane-1,2-diamine is c1ccc(COCC(c2nn[nH]n2)N(CCN(CCN(Cc2nn[nH]n2)Cc2nn[nH]n2)Cc2nn[nH]n2)Cc2nn[nH]n2)cc1.
What is the InChIKey of N-[2-[[2-phenylmethoxy-1-(2H-tetrazol-5-yl)ethyl]-(2H-tetrazol-5-ylmethyl)amino]ethyl]-N,N',N'-tris(2H-tetrazol-5-ylmethyl)ethane-1,2-diamine?
The InChIKey is YPXYZQPUXOOJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N23O/c1-2-4-16(5-3-1)14-46-15-17(22-31-41-42-32-22)45(13-21-29-39-40-30-21)9-8-43(10-18-23-33-34-24-18)6-7-44(11-19-25-35-36-26-19)12-20-27-37-38-28-20/h1-5,17H,6-15H2,(H,23,24,33,34)(H,25,26,35,36)(H,27,28,37,38)(H,29,30,39,40)(H,31,32,41,42).
What are the key properties of N-[2-[[2-phenylmethoxy-1-(2H-tetrazol-5-yl)ethyl]-(2H-tetrazol-5-ylmethyl)amino]ethyl]-N,N',N'-tris(2H-tetrazol-5-ylmethyl)ethane-1,2-diamine?
N-[2-[[2-phenylmethoxy-1-(2H-tetrazol-5-yl)ethyl]-(2H-tetrazol-5-ylmethyl)amino]ethyl]-N,N',N'-tris(2H-tetrazol-5-ylmethyl)ethane-1,2-diamine has a molecular weight of 633.65 g/mol, XLogP of -2.78, 20 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-phenylmethoxy-1-(2H-tetrazol-5-yl)ethyl]-(2H-tetrazol-5-ylmethyl)amino]ethyl]-N,N',N'-tris(2H-tetrazol-5-ylmethyl)ethane-1,2-diamine is sourced from PubChem (CID 118303920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).