2-[(E)-1-(cyclobuten-1-yl)prop-1-en-2-yl]-5-N-ethyl-3,4-dimethyl-7-N-propan-2-yl-4,5-dihydro-1,3-diazepine-5,7-diamine

C19H32N4 — CID 146586936

IUPAC2-[(E)-1-(cyclobuten-1-yl)prop-1-en-2-yl]-5-N-ethyl-3,4-dimethyl-7-N-propan-2-yl-4,5-dihydro-1,3-diazepine-5,7-diamine
SMILESCCNC1C=C(NC(C)C)N=C(/C(C)=C/C2=CCC2)N(C)C1C
InChIInChI=1S/C19H32N4/c1-7-20-17-12-18(21-13(2)3)22-19(23(6)15(17)5)14(4)11-16-9-8-10-16/h9,11-13,15,17,20-21H,7-8,10H2,1-6H3/b14-11+
InChIKeyVZHWTWXCNFNSIY-SDNWHVSQSA-N
MW316.49 g/mol
LogP3.20
Rot. Bonds6

About 2-[(E)-1-(cyclobuten-1-yl)prop-1-en-2-yl]-5-N-ethyl-3,4-dimethyl-7-N-propan-2-yl-4,5-dihydro-1,3-diazepine-5,7-diamine

2-[(E)-1-(cyclobuten-1-yl)prop-1-en-2-yl]-5-N-ethyl-3,4-dimethyl-7-N-propan-2-yl-4,5-dihydro-1,3-diazepine-5,7-diamine (PubChem CID 146586936) has the molecular formula C19H32N4 and a molecular weight of 316.49 g/mol. Its IUPAC name is 2-[(E)-1-(cyclobuten-1-yl)prop-1-en-2-yl]-5-N-ethyl-3,4-dimethyl-7-N-propan-2-yl-4,5-dihydro-1,3-diazepine-5,7-diamine.

Molecular Properties

Compound Name2-[(E)-1-(cyclobuten-1-yl)prop-1-en-2-yl]-5-N-ethyl-3,4-dimethyl-7-N-propan-2-yl-4,5-dihydro-1,3-diazepine-5,7-diamine
PubChem CID146586936
Molecular FormulaC19H32N4
Molecular Weight316.49 g/mol
Exact Mass316.26
IUPAC Name2-[(E)-1-(cyclobuten-1-yl)prop-1-en-2-yl]-5-N-ethyl-3,4-dimethyl-7-N-propan-2-yl-4,5-dihydro-1,3-diazepine-5,7-diamine
SMILESCCNC1C=C(NC(C)C)N=C(/C(C)=C/C2=CCC2)N(C)C1C
InChIInChI=1S/C19H32N4/c1-7-20-17-12-18(21-13(2)3)22-19(23(6)15(17)5)14(4)11-16-9-8-10-16/h9,11-13,15,17,20-21H,7-8,10H2,1-6H3/b14-11+
InChIKeyVZHWTWXCNFNSIY-SDNWHVSQSA-N
XLogP3.20
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-(cyclobuten-1-yl)prop-1-en-2-yl]-5-N-ethyl-3,4-dimethyl-7-N-propan-2-yl-4,5-dihydro-1,3-diazepine-5,7-diamine?
The IUPAC name of 2-[(E)-1-(cyclobuten-1-yl)prop-1-en-2-yl]-5-N-ethyl-3,4-dimethyl-7-N-propan-2-yl-4,5-dihydro-1,3-diazepine-5,7-diamine (CID 146586936) is 2-[(E)-1-(cyclobuten-1-yl)prop-1-en-2-yl]-5-N-ethyl-3,4-dimethyl-7-N-propan-2-yl-4,5-dihydro-1,3-diazepine-5,7-diamine.
What is the SMILES notation for 2-[(E)-1-(cyclobuten-1-yl)prop-1-en-2-yl]-5-N-ethyl-3,4-dimethyl-7-N-propan-2-yl-4,5-dihydro-1,3-diazepine-5,7-diamine?
The canonical SMILES for 2-[(E)-1-(cyclobuten-1-yl)prop-1-en-2-yl]-5-N-ethyl-3,4-dimethyl-7-N-propan-2-yl-4,5-dihydro-1,3-diazepine-5,7-diamine is CCNC1C=C(NC(C)C)N=C(/C(C)=C/C2=CCC2)N(C)C1C.
What is the InChIKey of 2-[(E)-1-(cyclobuten-1-yl)prop-1-en-2-yl]-5-N-ethyl-3,4-dimethyl-7-N-propan-2-yl-4,5-dihydro-1,3-diazepine-5,7-diamine?
The InChIKey is VZHWTWXCNFNSIY-SDNWHVSQSA-N. The full InChI is InChI=1S/C19H32N4/c1-7-20-17-12-18(21-13(2)3)22-19(23(6)15(17)5)14(4)11-16-9-8-10-16/h9,11-13,15,17,20-21H,7-8,10H2,1-6H3/b14-11+.
What are the key properties of 2-[(E)-1-(cyclobuten-1-yl)prop-1-en-2-yl]-5-N-ethyl-3,4-dimethyl-7-N-propan-2-yl-4,5-dihydro-1,3-diazepine-5,7-diamine?
2-[(E)-1-(cyclobuten-1-yl)prop-1-en-2-yl]-5-N-ethyl-3,4-dimethyl-7-N-propan-2-yl-4,5-dihydro-1,3-diazepine-5,7-diamine has a molecular weight of 316.49 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-(cyclobuten-1-yl)prop-1-en-2-yl]-5-N-ethyl-3,4-dimethyl-7-N-propan-2-yl-4,5-dihydro-1,3-diazepine-5,7-diamine is sourced from PubChem (CID 146586936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).