(Z)-2-[amino(methyl)amino]-N'-(2-benzyltetrazol-5-yl)-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-1-ene-1,3-diamine

C24H33N9O — CID 167298501

IUPAC(Z)-2-[amino(methyl)amino]-N'-(2-benzyltetrazol-5-yl)-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-1-ene-1,3-diamine
SMILESCc1nc(/C(N)=C(\CNc2nnn(Cc3ccccc3)n2)N(C)N)ccc1OC1CCCCC1
InChIInChI=1S/C24H33N9O/c1-17-22(34-19-11-7-4-8-12-19)14-13-20(28-17)23(25)21(32(2)26)15-27-24-29-31-33(30-24)16-18-9-5-3-6-10-18/h3,5-6,9-10,13-14,19H,4,7-8,11-12,15-16,25-26H2,1-2H3,(H,27,30)/b23-21-
InChIKeyPGTOTQPDLMCXHK-LNVKXUELSA-N
MW463.59 g/mol
LogP2.68
Rot. Bonds9

About (Z)-2-[amino(methyl)amino]-N'-(2-benzyltetrazol-5-yl)-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-1-ene-1,3-diamine

(Z)-2-[amino(methyl)amino]-N'-(2-benzyltetrazol-5-yl)-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-1-ene-1,3-diamine (PubChem CID 167298501) has the molecular formula C24H33N9O and a molecular weight of 463.59 g/mol. Its IUPAC name is (Z)-2-[amino(methyl)amino]-N'-(2-benzyltetrazol-5-yl)-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-1-ene-1,3-diamine.

Molecular Properties

Compound Name(Z)-2-[amino(methyl)amino]-N'-(2-benzyltetrazol-5-yl)-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-1-ene-1,3-diamine
PubChem CID167298501
Molecular FormulaC24H33N9O
Molecular Weight463.59 g/mol
Exact Mass463.28
IUPAC Name(Z)-2-[amino(methyl)amino]-N'-(2-benzyltetrazol-5-yl)-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-1-ene-1,3-diamine
SMILESCc1nc(/C(N)=C(\CNc2nnn(Cc3ccccc3)n2)N(C)N)ccc1OC1CCCCC1
InChIInChI=1S/C24H33N9O/c1-17-22(34-19-11-7-4-8-12-19)14-13-20(28-17)23(25)21(32(2)26)15-27-24-29-31-33(30-24)16-18-9-5-3-6-10-18/h3,5-6,9-10,13-14,19H,4,7-8,11-12,15-16,25-26H2,1-2H3,(H,27,30)/b23-21-
InChIKeyPGTOTQPDLMCXHK-LNVKXUELSA-N
XLogP2.68
TPSA133.03 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.59
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-[amino(methyl)amino]-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-N'-(5-phenyl-1,2,4-oxadiazol-3-yl)prop-1-ene-1,3-diamine
CID 167298766
(Z)-2-[amino(methyl)amino]-N'-[2-(4-chlorophenyl)tetrazol-5-yl]-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-1-ene-1,3-diamine
CID 167298674
(Z)-2-[amino(methyl)amino]-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-N'-(4-phenyl-1,3,5-triazin-2-yl)prop-1-ene-1,3-diamine
CID 167262322
3-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-1-benzyl-1-methylurea
CID 166804141
(Z)-2-[amino(methyl)amino]-N'-(2-cyclobutyltriazol-4-yl)-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-1-ene-1,3-diamine
CID 167298437
(Z)-2-[amino(methyl)amino]-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-N'-[2-(2-methylpropyl)triazol-4-yl]prop-1-ene-1,3-diamine
CID 167298547
(Z)-2-[amino(methyl)amino]-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-N'-[4-(1-methylcyclopropyl)-1,3,5-triazin-2-yl]prop-1-ene-1,3-diamine
CID 167262674
methyl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]carbamate
CID 166804155
(Z)-2-[amino(methyl)amino]-3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-1-en-1-amine
CID 167298658
(Z)-3-[amino-[(Z)-2-amino-3-phenylprop-1-enyl]amino]-2-[amino(methyl)amino]-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-1-en-1-amine
CID 167298322
3-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-1-methyl-1-[(1S)-1-phenylethyl]urea
CID 166804406
(Z)-6-amino-5-[amino(methyl)amino]-N-benzyl-6-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-N-methylhex-5-enamide
CID 154936062

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[amino(methyl)amino]-N'-(2-benzyltetrazol-5-yl)-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-1-ene-1,3-diamine?
The IUPAC name of (Z)-2-[amino(methyl)amino]-N'-(2-benzyltetrazol-5-yl)-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-1-ene-1,3-diamine (CID 167298501) is (Z)-2-[amino(methyl)amino]-N'-(2-benzyltetrazol-5-yl)-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-1-ene-1,3-diamine.
What is the SMILES notation for (Z)-2-[amino(methyl)amino]-N'-(2-benzyltetrazol-5-yl)-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-1-ene-1,3-diamine?
The canonical SMILES for (Z)-2-[amino(methyl)amino]-N'-(2-benzyltetrazol-5-yl)-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-1-ene-1,3-diamine is Cc1nc(/C(N)=C(\CNc2nnn(Cc3ccccc3)n2)N(C)N)ccc1OC1CCCCC1.
What is the InChIKey of (Z)-2-[amino(methyl)amino]-N'-(2-benzyltetrazol-5-yl)-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-1-ene-1,3-diamine?
The InChIKey is PGTOTQPDLMCXHK-LNVKXUELSA-N. The full InChI is InChI=1S/C24H33N9O/c1-17-22(34-19-11-7-4-8-12-19)14-13-20(28-17)23(25)21(32(2)26)15-27-24-29-31-33(30-24)16-18-9-5-3-6-10-18/h3,5-6,9-10,13-14,19H,4,7-8,11-12,15-16,25-26H2,1-2H3,(H,27,30)/b23-21-.
What are the key properties of (Z)-2-[amino(methyl)amino]-N'-(2-benzyltetrazol-5-yl)-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-1-ene-1,3-diamine?
(Z)-2-[amino(methyl)amino]-N'-(2-benzyltetrazol-5-yl)-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-1-ene-1,3-diamine has a molecular weight of 463.59 g/mol, XLogP of 2.68, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[amino(methyl)amino]-N'-(2-benzyltetrazol-5-yl)-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-1-ene-1,3-diamine is sourced from PubChem (CID 167298501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).