[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-4-methyl-2-pyridinyl)prop-2-enyl] N-methyl-N-(3-methylbutyl)carbamate

C23H39N5O3 — CID 154935940

IUPAC[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-4-methyl-2-pyridinyl)prop-2-enyl] N-methyl-N-(3-methylbutyl)carbamate
SMILESCc1cc(/C(N)=C(\COC(=O)N(C)CCC(C)C)N(C)N)ncc1OC1CCCCC1
InChIInChI=1S/C23H39N5O3/c1-16(2)11-12-27(4)23(29)30-15-20(28(5)25)22(24)19-13-17(3)21(14-26-19)31-18-9-7-6-8-10-18/h13-14,16,18H,6-12,15,24-25H2,1-5H3/b22-20-
InChIKeyBZBLUWWVCOBGMQ-XDOYNYLZSA-N
MW433.60 g/mol
LogP3.65
Rot. Bonds9

About [(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-4-methyl-2-pyridinyl)prop-2-enyl] N-methyl-N-(3-methylbutyl)carbamate

[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-4-methyl-2-pyridinyl)prop-2-enyl] N-methyl-N-(3-methylbutyl)carbamate (PubChem CID 154935940) has the molecular formula C23H39N5O3 and a molecular weight of 433.60 g/mol. Its IUPAC name is [(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-4-methyl-2-pyridinyl)prop-2-enyl] N-methyl-N-(3-methylbutyl)carbamate.

Molecular Properties

Compound Name[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-4-methyl-2-pyridinyl)prop-2-enyl] N-methyl-N-(3-methylbutyl)carbamate
PubChem CID154935940
Molecular FormulaC23H39N5O3
Molecular Weight433.60 g/mol
Exact Mass433.31
IUPAC Name[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-4-methyl-2-pyridinyl)prop-2-enyl] N-methyl-N-(3-methylbutyl)carbamate
SMILESCc1cc(/C(N)=C(\COC(=O)N(C)CCC(C)C)N(C)N)ncc1OC1CCCCC1
InChIInChI=1S/C23H39N5O3/c1-16(2)11-12-27(4)23(29)30-15-20(28(5)25)22(24)19-13-17(3)21(14-26-19)31-18-9-7-6-8-10-18/h13-14,16,18H,6-12,15,24-25H2,1-5H3/b22-20-
InChIKeyBZBLUWWVCOBGMQ-XDOYNYLZSA-N
XLogP3.65
TPSA106.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-4-methyl-2-pyridinyl)prop-2-enyl] N-methyl-N-(3-methylbutyl)carbamate?
The IUPAC name of [(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-4-methyl-2-pyridinyl)prop-2-enyl] N-methyl-N-(3-methylbutyl)carbamate (CID 154935940) is [(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-4-methyl-2-pyridinyl)prop-2-enyl] N-methyl-N-(3-methylbutyl)carbamate.
What is the SMILES notation for [(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-4-methyl-2-pyridinyl)prop-2-enyl] N-methyl-N-(3-methylbutyl)carbamate?
The canonical SMILES for [(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-4-methyl-2-pyridinyl)prop-2-enyl] N-methyl-N-(3-methylbutyl)carbamate is Cc1cc(/C(N)=C(\COC(=O)N(C)CCC(C)C)N(C)N)ncc1OC1CCCCC1.
What is the InChIKey of [(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-4-methyl-2-pyridinyl)prop-2-enyl] N-methyl-N-(3-methylbutyl)carbamate?
The InChIKey is BZBLUWWVCOBGMQ-XDOYNYLZSA-N. The full InChI is InChI=1S/C23H39N5O3/c1-16(2)11-12-27(4)23(29)30-15-20(28(5)25)22(24)19-13-17(3)21(14-26-19)31-18-9-7-6-8-10-18/h13-14,16,18H,6-12,15,24-25H2,1-5H3/b22-20-.
What are the key properties of [(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-4-methyl-2-pyridinyl)prop-2-enyl] N-methyl-N-(3-methylbutyl)carbamate?
[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-4-methyl-2-pyridinyl)prop-2-enyl] N-methyl-N-(3-methylbutyl)carbamate has a molecular weight of 433.60 g/mol, XLogP of 3.65, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-4-methyl-2-pyridinyl)prop-2-enyl] N-methyl-N-(3-methylbutyl)carbamate is sourced from PubChem (CID 154935940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).