N-[3-(ethylaminomethyl)phenyl]-2-[(1-phenyltetrazol-5-yl)amino]butanamide;dihydrochloride

C20H27Cl2N7O — CID 119438091

IUPACN-[3-(ethylaminomethyl)phenyl]-2-[(1-phenyltetrazol-5-yl)amino]butanamide;dihydrochloride
SMILESCCNCc1cccc(NC(=O)C(CC)Nc2nnnn2-c2ccccc2)c1.Cl.Cl
InChIInChI=1S/C20H25N7O.2ClH/c1-3-18(19(28)22-16-10-8-9-15(13-16)14-21-4-2)23-20-24-25-26-27(20)17-11-6-5-7-12-17;;/h5-13,18,21H,3-4,14H2,1-2H3,(H,22,28)(H,23,24,26);2*1H
InChIKeyJOACROQJCSQJTG-UHFFFAOYSA-N
MW452.39 g/mol
LogP3.44
Rot. Bonds9

About N-[3-(ethylaminomethyl)phenyl]-2-[(1-phenyltetrazol-5-yl)amino]butanamide;dihydrochloride

N-[3-(ethylaminomethyl)phenyl]-2-[(1-phenyltetrazol-5-yl)amino]butanamide;dihydrochloride (PubChem CID 119438091) has the molecular formula C20H27Cl2N7O and a molecular weight of 452.39 g/mol. Its IUPAC name is N-[3-(ethylaminomethyl)phenyl]-2-[(1-phenyltetrazol-5-yl)amino]butanamide;dihydrochloride.

Molecular Properties

Compound NameN-[3-(ethylaminomethyl)phenyl]-2-[(1-phenyltetrazol-5-yl)amino]butanamide;dihydrochloride
PubChem CID119438091
Molecular FormulaC20H27Cl2N7O
Molecular Weight452.39 g/mol
Exact Mass451.17
IUPAC NameN-[3-(ethylaminomethyl)phenyl]-2-[(1-phenyltetrazol-5-yl)amino]butanamide;dihydrochloride
SMILESCCNCc1cccc(NC(=O)C(CC)Nc2nnnn2-c2ccccc2)c1.Cl.Cl
InChIInChI=1S/C20H25N7O.2ClH/c1-3-18(19(28)22-16-10-8-9-15(13-16)14-21-4-2)23-20-24-25-26-27(20)17-11-6-5-7-12-17;;/h5-13,18,21H,3-4,14H2,1-2H3,(H,22,28)(H,23,24,26);2*1H
InChIKeyJOACROQJCSQJTG-UHFFFAOYSA-N
XLogP3.44
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.39
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-(1-ethylpyrazol-4-yl)-2-[(1-phenyltetrazol-5-yl)amino]butanamide
CID 95331748
(2S)-2-[2-[(1-phenyltetrazol-5-yl)amino]butanoylamino]hexanoic acid
CID 120615255
3-[methyl-[2-[(1-phenyltetrazol-5-yl)amino]butanoyl]amino]propanoic acid
CID 119362556
3-methoxy-2-[(1-phenyltetrazol-5-yl)amino]propanoic acid
CID 81077703
N-[(1-phenyltetrazol-5-yl)methyl]ethanamine;hydrochloride
CID 3031919
1-[2-[(1-phenyltetrazol-5-yl)amino]butanoyl]piperidine-4-carboxylic acid
CID 119349526
N-[(1-phenyltetrazol-5-yl)methyl]ethanamine
CID 3031920
2-[(1-phenyltetrazol-5-yl)amino]butan-1-ol
CID 43388771
N-[3-(ethylaminomethyl)phenyl]acetamide
CID 43601248
2-(dimethylamino)-N-[3-(ethylaminomethyl)phenyl]-3-methylbutanamide;dihydrochloride
CID 119438218
N-[3-(ethylaminomethyl)phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 43601183
[3-[1-(1-phenyltetrazol-5-yl)ethylamino]phenyl]methanol
CID 111477782

Frequently Asked Questions

What is the IUPAC name of N-[3-(ethylaminomethyl)phenyl]-2-[(1-phenyltetrazol-5-yl)amino]butanamide;dihydrochloride?
The IUPAC name of N-[3-(ethylaminomethyl)phenyl]-2-[(1-phenyltetrazol-5-yl)amino]butanamide;dihydrochloride (CID 119438091) is N-[3-(ethylaminomethyl)phenyl]-2-[(1-phenyltetrazol-5-yl)amino]butanamide;dihydrochloride.
What is the SMILES notation for N-[3-(ethylaminomethyl)phenyl]-2-[(1-phenyltetrazol-5-yl)amino]butanamide;dihydrochloride?
The canonical SMILES for N-[3-(ethylaminomethyl)phenyl]-2-[(1-phenyltetrazol-5-yl)amino]butanamide;dihydrochloride is CCNCc1cccc(NC(=O)C(CC)Nc2nnnn2-c2ccccc2)c1.Cl.Cl.
What is the InChIKey of N-[3-(ethylaminomethyl)phenyl]-2-[(1-phenyltetrazol-5-yl)amino]butanamide;dihydrochloride?
The InChIKey is JOACROQJCSQJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O.2ClH/c1-3-18(19(28)22-16-10-8-9-15(13-16)14-21-4-2)23-20-24-25-26-27(20)17-11-6-5-7-12-17;;/h5-13,18,21H,3-4,14H2,1-2H3,(H,22,28)(H,23,24,26);2*1H.
What are the key properties of N-[3-(ethylaminomethyl)phenyl]-2-[(1-phenyltetrazol-5-yl)amino]butanamide;dihydrochloride?
N-[3-(ethylaminomethyl)phenyl]-2-[(1-phenyltetrazol-5-yl)amino]butanamide;dihydrochloride has a molecular weight of 452.39 g/mol, XLogP of 3.44, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(ethylaminomethyl)phenyl]-2-[(1-phenyltetrazol-5-yl)amino]butanamide;dihydrochloride is sourced from PubChem (CID 119438091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).