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

C22H37N5O3 — CID 154935949

IUPAC[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl] N-methyl-N-(3-methylbutyl)carbamate
SMILESCC(C)CCN(C)C(=O)OC/C(=C(/N)c1ccc(OC2CCCCC2)cn1)N(C)N
InChIInChI=1S/C22H37N5O3/c1-16(2)12-13-26(3)22(28)29-15-20(27(4)24)21(23)19-11-10-18(14-25-19)30-17-8-6-5-7-9-17/h10-11,14,16-17H,5-9,12-13,15,23-24H2,1-4H3/b21-20-
InChIKeyBGALSCLPEXKBPB-MRCUWXFGSA-N
MW419.57 g/mol
LogP3.34
Rot. Bonds9

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

[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl] N-methyl-N-(3-methylbutyl)carbamate (PubChem CID 154935949) has the molecular formula C22H37N5O3 and a molecular weight of 419.57 g/mol. Its IUPAC name is [(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-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-2-pyridinyl)prop-2-enyl] N-methyl-N-(3-methylbutyl)carbamate
PubChem CID154935949
Molecular FormulaC22H37N5O3
Molecular Weight419.57 g/mol
Exact Mass419.29
IUPAC Name[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl] N-methyl-N-(3-methylbutyl)carbamate
SMILESCC(C)CCN(C)C(=O)OC/C(=C(/N)c1ccc(OC2CCCCC2)cn1)N(C)N
InChIInChI=1S/C22H37N5O3/c1-16(2)12-13-26(3)22(28)29-15-20(27(4)24)21(23)19-11-10-18(14-25-19)30-17-8-6-5-7-9-17/h10-11,14,16-17H,5-9,12-13,15,23-24H2,1-4H3/b21-20-
InChIKeyBGALSCLPEXKBPB-MRCUWXFGSA-N
XLogP3.34
TPSA106.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.34
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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Related Compounds

[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl] N-(cyclopropylmethyl)-N-methylcarbamate;ethane
CID 145423871
[(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
[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl] N-methyl-N-(1-propylcyclopropyl)carbamate
CID 145423829
[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl] N-methyl-N-spiro[2.3]hexan-5-ylcarbamate
CID 145423885
[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-methoxy-2-pyridinyl)prop-2-enyl] N-cyclopentyl-N-methylcarbamate
CID 155745579
(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enal
CID 167298749
[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methoxy-2-pyridinyl)prop-2-enyl] N-methyl-N-propylcarbamate
CID 154936338
[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methylpyrazin-2-yl)prop-2-enyl] N-(2-fluorobutyl)-N-methylcarbamate
CID 154936069
N,N'-diamino-N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl]cyclopentanecarboximidamide
CID 167298903
[(Z)-3-amino-2-[amino(methyl)amino]-3-(6-cyano-5-cyclohexyloxy-2-pyridinyl)prop-2-enyl] N-methyl-N-propylcarbamate
CID 145423803
(1-propylcyclopropyl)methyl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl]carbamate
CID 166804302
[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl] N-methyl-N-pentan-2-ylcarbamate
CID 154936261

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-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-2-pyridinyl)prop-2-enyl] N-methyl-N-(3-methylbutyl)carbamate (CID 154935949) is [(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-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-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-2-pyridinyl)prop-2-enyl] N-methyl-N-(3-methylbutyl)carbamate is CC(C)CCN(C)C(=O)OC/C(=C(/N)c1ccc(OC2CCCCC2)cn1)N(C)N.
What is the InChIKey of [(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl] N-methyl-N-(3-methylbutyl)carbamate?
The InChIKey is BGALSCLPEXKBPB-MRCUWXFGSA-N. The full InChI is InChI=1S/C22H37N5O3/c1-16(2)12-13-26(3)22(28)29-15-20(27(4)24)21(23)19-11-10-18(14-25-19)30-17-8-6-5-7-9-17/h10-11,14,16-17H,5-9,12-13,15,23-24H2,1-4H3/b21-20-.
What are the key properties of [(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl] N-methyl-N-(3-methylbutyl)carbamate?
[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl] N-methyl-N-(3-methylbutyl)carbamate has a molecular weight of 419.57 g/mol, XLogP of 3.34, 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-2-pyridinyl)prop-2-enyl] N-methyl-N-(3-methylbutyl)carbamate is sourced from PubChem (CID 154935949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).