(2E,7E)-2,7-bis[[4-(diaminomethyl)phenyl]methylidene]cycloheptan-1-one

C23H28N4O — CID 10474680

IUPAC(2E,7E)-2,7-bis[[4-(diaminomethyl)phenyl]methylidene]cycloheptan-1-one
SMILESNC(N)c1ccc(/C=C2\CCCC/C(=C\c3ccc(C(N)N)cc3)C2=O)cc1
InChIInChI=1S/C23H28N4O/c24-22(25)17-9-5-15(6-10-17)13-19-3-1-2-4-20(21(19)28)14-16-7-11-18(12-8-16)23(26)27/h5-14,22-23H,1-4,24-27H2/b19-13+,20-14+
InChIKeyHCISEPPUWNHOJL-IWGRKNQJSA-N
MW376.50 g/mol
LogP3.13
Rot. Bonds4

About (2E,7E)-2,7-bis[[4-(diaminomethyl)phenyl]methylidene]cycloheptan-1-one

(2E,7E)-2,7-bis[[4-(diaminomethyl)phenyl]methylidene]cycloheptan-1-one (PubChem CID 10474680) has the molecular formula C23H28N4O and a molecular weight of 376.50 g/mol. Its IUPAC name is (2E,7E)-2,7-bis[[4-(diaminomethyl)phenyl]methylidene]cycloheptan-1-one.

Molecular Properties

Compound Name(2E,7E)-2,7-bis[[4-(diaminomethyl)phenyl]methylidene]cycloheptan-1-one
PubChem CID10474680
Molecular FormulaC23H28N4O
Molecular Weight376.50 g/mol
Exact Mass376.23
IUPAC Name(2E,7E)-2,7-bis[[4-(diaminomethyl)phenyl]methylidene]cycloheptan-1-one
SMILESNC(N)c1ccc(/C=C2\CCCC/C(=C\c3ccc(C(N)N)cc3)C2=O)cc1
InChIInChI=1S/C23H28N4O/c24-22(25)17-9-5-15(6-10-17)13-19-3-1-2-4-20(21(19)28)14-16-7-11-18(12-8-16)23(26)27/h5-14,22-23H,1-4,24-27H2/b19-13+,20-14+
InChIKeyHCISEPPUWNHOJL-IWGRKNQJSA-N
XLogP3.13
TPSA121.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,7E)-2,7-bis[[4-(diaminomethyl)phenyl]methylidene]cycloheptan-1-one?
The IUPAC name of (2E,7E)-2,7-bis[[4-(diaminomethyl)phenyl]methylidene]cycloheptan-1-one (CID 10474680) is (2E,7E)-2,7-bis[[4-(diaminomethyl)phenyl]methylidene]cycloheptan-1-one.
What is the SMILES notation for (2E,7E)-2,7-bis[[4-(diaminomethyl)phenyl]methylidene]cycloheptan-1-one?
The canonical SMILES for (2E,7E)-2,7-bis[[4-(diaminomethyl)phenyl]methylidene]cycloheptan-1-one is NC(N)c1ccc(/C=C2\CCCC/C(=C\c3ccc(C(N)N)cc3)C2=O)cc1.
What is the InChIKey of (2E,7E)-2,7-bis[[4-(diaminomethyl)phenyl]methylidene]cycloheptan-1-one?
The InChIKey is HCISEPPUWNHOJL-IWGRKNQJSA-N. The full InChI is InChI=1S/C23H28N4O/c24-22(25)17-9-5-15(6-10-17)13-19-3-1-2-4-20(21(19)28)14-16-7-11-18(12-8-16)23(26)27/h5-14,22-23H,1-4,24-27H2/b19-13+,20-14+.
What are the key properties of (2E,7E)-2,7-bis[[4-(diaminomethyl)phenyl]methylidene]cycloheptan-1-one?
(2E,7E)-2,7-bis[[4-(diaminomethyl)phenyl]methylidene]cycloheptan-1-one has a molecular weight of 376.50 g/mol, XLogP of 3.13, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,7E)-2,7-bis[[4-(diaminomethyl)phenyl]methylidene]cycloheptan-1-one is sourced from PubChem (CID 10474680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).