2-cyano-1,1-bis[2-(dimethylamino)ethyl]-3-[2-(4-nitrophenoxy)ethyl]-3-propan-2-ylguanidine

C21H35N7O3 — CID 18637463

IUPAC2-cyano-1,1-bis[2-(dimethylamino)ethyl]-3-[2-(4-nitrophenoxy)ethyl]-3-propan-2-ylguanidine
SMILESCC(C)N(CCOc1ccc([N+](=O)[O-])cc1)/C(=N/C#N)N(CCN(C)C)CCN(C)C
InChIInChI=1S/C21H35N7O3/c1-18(2)27(15-16-31-20-9-7-19(8-10-20)28(29)30)21(23-17-22)26(13-11-24(3)4)14-12-25(5)6/h7-10,18H,11-16H2,1-6H3/b23-21+
InChIKeyVCAVMGBHICXRMW-XTQSDGFTSA-N
MW433.56 g/mol
LogP1.95
Rot. Bonds12

About 2-cyano-1,1-bis[2-(dimethylamino)ethyl]-3-[2-(4-nitrophenoxy)ethyl]-3-propan-2-ylguanidine

2-cyano-1,1-bis[2-(dimethylamino)ethyl]-3-[2-(4-nitrophenoxy)ethyl]-3-propan-2-ylguanidine (PubChem CID 18637463) has the molecular formula C21H35N7O3 and a molecular weight of 433.56 g/mol. Its IUPAC name is 2-cyano-1,1-bis[2-(dimethylamino)ethyl]-3-[2-(4-nitrophenoxy)ethyl]-3-propan-2-ylguanidine.

Molecular Properties

Compound Name2-cyano-1,1-bis[2-(dimethylamino)ethyl]-3-[2-(4-nitrophenoxy)ethyl]-3-propan-2-ylguanidine
PubChem CID18637463
Molecular FormulaC21H35N7O3
Molecular Weight433.56 g/mol
Exact Mass433.28
IUPAC Name2-cyano-1,1-bis[2-(dimethylamino)ethyl]-3-[2-(4-nitrophenoxy)ethyl]-3-propan-2-ylguanidine
SMILESCC(C)N(CCOc1ccc([N+](=O)[O-])cc1)/C(=N/C#N)N(CCN(C)C)CCN(C)C
InChIInChI=1S/C21H35N7O3/c1-18(2)27(15-16-31-20-9-7-19(8-10-20)28(29)30)21(23-17-22)26(13-11-24(3)4)14-12-25(5)6/h7-10,18H,11-16H2,1-6H3/b23-21+
InChIKeyVCAVMGBHICXRMW-XTQSDGFTSA-N
XLogP1.95
TPSA101.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,1-bis[2-(dimethylamino)ethyl]-3-[2-(4-nitrophenoxy)ethyl]-3-propan-2-ylurea
CID 19869522
3-(4-nitrophenoxy)propanoate
CID 6993075
N,N-dimethyl-2-[4-[2-(4-nitrophenyl)but-1-enyl]phenoxy]ethanamine
CID 155387299
1-nitro-4-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene
CID 13072768
[4-(3-methylbutoxy)phenyl]-(4-nitrophenyl)diazene
CID 177395808
2-methyl-1-[methyl-[3-(4-nitrophenoxy)propyl]amino]propan-2-ol
CID 111336162
N-[2-(4-bromophenoxy)ethyl]-N-methyl-2-(4-nitrophenoxy)acetamide
CID 27811305
(4-nitrophenyl)-[4-[8-[4-[(4-nitrophenyl)diazenyl]phenoxy]octoxy]phenyl]diazene
CID 102425996
2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethanol
CID 14691830
N-[2-(4-fluorophenoxy)ethyl]-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide
CID 46637984
1-nitro-4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]benzene
CID 171646680
N,N-dimethyl-2-[4-[(E)-2-nitroethenyl]phenoxy]ethanamine
CID 55017611

Frequently Asked Questions

What is the IUPAC name of 2-cyano-1,1-bis[2-(dimethylamino)ethyl]-3-[2-(4-nitrophenoxy)ethyl]-3-propan-2-ylguanidine?
The IUPAC name of 2-cyano-1,1-bis[2-(dimethylamino)ethyl]-3-[2-(4-nitrophenoxy)ethyl]-3-propan-2-ylguanidine (CID 18637463) is 2-cyano-1,1-bis[2-(dimethylamino)ethyl]-3-[2-(4-nitrophenoxy)ethyl]-3-propan-2-ylguanidine.
What is the SMILES notation for 2-cyano-1,1-bis[2-(dimethylamino)ethyl]-3-[2-(4-nitrophenoxy)ethyl]-3-propan-2-ylguanidine?
The canonical SMILES for 2-cyano-1,1-bis[2-(dimethylamino)ethyl]-3-[2-(4-nitrophenoxy)ethyl]-3-propan-2-ylguanidine is CC(C)N(CCOc1ccc([N+](=O)[O-])cc1)/C(=N/C#N)N(CCN(C)C)CCN(C)C.
What is the InChIKey of 2-cyano-1,1-bis[2-(dimethylamino)ethyl]-3-[2-(4-nitrophenoxy)ethyl]-3-propan-2-ylguanidine?
The InChIKey is VCAVMGBHICXRMW-XTQSDGFTSA-N. The full InChI is InChI=1S/C21H35N7O3/c1-18(2)27(15-16-31-20-9-7-19(8-10-20)28(29)30)21(23-17-22)26(13-11-24(3)4)14-12-25(5)6/h7-10,18H,11-16H2,1-6H3/b23-21+.
What are the key properties of 2-cyano-1,1-bis[2-(dimethylamino)ethyl]-3-[2-(4-nitrophenoxy)ethyl]-3-propan-2-ylguanidine?
2-cyano-1,1-bis[2-(dimethylamino)ethyl]-3-[2-(4-nitrophenoxy)ethyl]-3-propan-2-ylguanidine has a molecular weight of 433.56 g/mol, XLogP of 1.95, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-1,1-bis[2-(dimethylamino)ethyl]-3-[2-(4-nitrophenoxy)ethyl]-3-propan-2-ylguanidine is sourced from PubChem (CID 18637463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).