N,N'-bis(2-methylcyclohexyl)methanediamine;diethyl (Z)-but-2-enedioate

C23H42N2O4 — CID 160878608

IUPACN,N'-bis(2-methylcyclohexyl)methanediamine;diethyl (Z)-but-2-enedioate
SMILESCC1CCCCC1NCNC1CCCCC1C.CCOC(=O)/C=C\C(=O)OCC
InChIInChI=1S/C15H30N2.C8H12O4/c1-12-7-3-5-9-14(12)16-11-17-15-10-6-4-8-13(15)2;1-3-11-7(9)5-6-8(10)12-4-2/h12-17H,3-11H2,1-2H3;5-6H,3-4H2,1-2H3/b;6-5-
InChIKeySMSQEXAQNMWLIV-JXGYXAOLSA-N
MW410.60 g/mol
LogP3.95
Rot. Bonds8

About N,N'-bis(2-methylcyclohexyl)methanediamine;diethyl (Z)-but-2-enedioate

N,N'-bis(2-methylcyclohexyl)methanediamine;diethyl (Z)-but-2-enedioate (PubChem CID 160878608) has the molecular formula C23H42N2O4 and a molecular weight of 410.60 g/mol. Its IUPAC name is N,N'-bis(2-methylcyclohexyl)methanediamine;diethyl (Z)-but-2-enedioate.

Molecular Properties

Compound NameN,N'-bis(2-methylcyclohexyl)methanediamine;diethyl (Z)-but-2-enedioate
PubChem CID160878608
Molecular FormulaC23H42N2O4
Molecular Weight410.60 g/mol
Exact Mass410.31
IUPAC NameN,N'-bis(2-methylcyclohexyl)methanediamine;diethyl (Z)-but-2-enedioate
SMILESCC1CCCCC1NCNC1CCCCC1C.CCOC(=O)/C=C\C(=O)OCC
InChIInChI=1S/C15H30N2.C8H12O4/c1-12-7-3-5-9-14(12)16-11-17-15-10-6-4-8-13(15)2;1-3-11-7(9)5-6-8(10)12-4-2/h12-17H,3-11H2,1-2H3;5-6H,3-4H2,1-2H3/b;6-5-
InChIKeySMSQEXAQNMWLIV-JXGYXAOLSA-N
XLogP3.95
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.60
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[(1S,2R)-2-methylcyclohexyl]amino]acetate
CID 28582368
ethyl 2-[(2-methylcyclohexyl)amino]-2-oxoacetate
CID 60895559
4-O-[(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate
CID 11917647
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl (E)-4-[(2,3-dimethylcyclopentyl)amino]but-2-enoate
CID 80547897
ethyl (Z)-3-cyclohexylsulfanylprop-2-enoate
CID 46906509
ethyl 2-[(2-methylcycloheptyl)amino]pentanoate
CID 83040703
methyl (2R)-2-methyl-3-[[(1R,2R)-2-methylcyclohexyl]amino]propanoate
CID 93035087
methyl 2-[(2-methylcyclohexyl)amino]butanoate
CID 115279491
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
ethyl (E)-3-[(1S,2S)-2-methylcyclopropyl]prop-2-enoate
CID 101160794
ethyl 3-cyclobutylprop-2-enoate
CID 54090850

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(2-methylcyclohexyl)methanediamine;diethyl (Z)-but-2-enedioate?
The IUPAC name of N,N'-bis(2-methylcyclohexyl)methanediamine;diethyl (Z)-but-2-enedioate (CID 160878608) is N,N'-bis(2-methylcyclohexyl)methanediamine;diethyl (Z)-but-2-enedioate.
What is the SMILES notation for N,N'-bis(2-methylcyclohexyl)methanediamine;diethyl (Z)-but-2-enedioate?
The canonical SMILES for N,N'-bis(2-methylcyclohexyl)methanediamine;diethyl (Z)-but-2-enedioate is CC1CCCCC1NCNC1CCCCC1C.CCOC(=O)/C=C\C(=O)OCC.
What is the InChIKey of N,N'-bis(2-methylcyclohexyl)methanediamine;diethyl (Z)-but-2-enedioate?
The InChIKey is SMSQEXAQNMWLIV-JXGYXAOLSA-N. The full InChI is InChI=1S/C15H30N2.C8H12O4/c1-12-7-3-5-9-14(12)16-11-17-15-10-6-4-8-13(15)2;1-3-11-7(9)5-6-8(10)12-4-2/h12-17H,3-11H2,1-2H3;5-6H,3-4H2,1-2H3/b;6-5-.
What are the key properties of N,N'-bis(2-methylcyclohexyl)methanediamine;diethyl (Z)-but-2-enedioate?
N,N'-bis(2-methylcyclohexyl)methanediamine;diethyl (Z)-but-2-enedioate has a molecular weight of 410.60 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(2-methylcyclohexyl)methanediamine;diethyl (Z)-but-2-enedioate is sourced from PubChem (CID 160878608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).