4-(3-amino-4-methanimidoyl-5,6,7,8-tetrahydrophenanthren-9-yl)-N-(cyclopropylmethyl)benzamide;molecular hydrogen

C26H31N3O — CID 170610536

IUPAC4-(3-amino-4-methanimidoyl-5,6,7,8-tetrahydrophenanthren-9-yl)-N-(cyclopropylmethyl)benzamide;molecular hydrogen
SMILES[H]/N=C/c1c(N)ccc2cc(-c3ccc(C(=O)NCC4CC4)cc3)c3c(c12)CCCC3.[H][H].[H][H]
InChIInChI=1S/C26H27N3O.2H2/c27-14-23-24(28)12-11-19-13-22(20-3-1-2-4-21(20)25(19)23)17-7-9-18(10-8-17)26(30)29-15-16-5-6-16;;/h7-14,16,27H,1-6,15,28H2,(H,29,30);2*1H/b27-14+;;
InChIKeyIMVGGGUCWSHXAY-VCAXXXSPSA-N
MW401.55 g/mol
LogP5.60
Rot. Bonds5

About 4-(3-amino-4-methanimidoyl-5,6,7,8-tetrahydrophenanthren-9-yl)-N-(cyclopropylmethyl)benzamide;molecular hydrogen

4-(3-amino-4-methanimidoyl-5,6,7,8-tetrahydrophenanthren-9-yl)-N-(cyclopropylmethyl)benzamide;molecular hydrogen (PubChem CID 170610536) has the molecular formula C26H31N3O and a molecular weight of 401.55 g/mol. Its IUPAC name is 4-(3-amino-4-methanimidoyl-5,6,7,8-tetrahydrophenanthren-9-yl)-N-(cyclopropylmethyl)benzamide;molecular hydrogen.

Molecular Properties

Compound Name4-(3-amino-4-methanimidoyl-5,6,7,8-tetrahydrophenanthren-9-yl)-N-(cyclopropylmethyl)benzamide;molecular hydrogen
PubChem CID170610536
Molecular FormulaC26H31N3O
Molecular Weight401.55 g/mol
Exact Mass401.25
IUPAC Name4-(3-amino-4-methanimidoyl-5,6,7,8-tetrahydrophenanthren-9-yl)-N-(cyclopropylmethyl)benzamide;molecular hydrogen
SMILES[H]/N=C/c1c(N)ccc2cc(-c3ccc(C(=O)NCC4CC4)cc3)c3c(c12)CCCC3.[H][H].[H][H]
InChIInChI=1S/C26H27N3O.2H2/c27-14-23-24(28)12-11-19-13-22(20-3-1-2-4-21(20)25(19)23)17-7-9-18(10-8-17)26(30)29-15-16-5-6-16;;/h7-14,16,27H,1-6,15,28H2,(H,29,30);2*1H/b27-14+;;
InChIKeyIMVGGGUCWSHXAY-VCAXXXSPSA-N
XLogP5.60
TPSA78.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-4-methanimidoyl-5,6,7,8-tetrahydrophenanthren-9-yl)-N-(cyclopropylmethyl)benzamide;molecular hydrogen?
The IUPAC name of 4-(3-amino-4-methanimidoyl-5,6,7,8-tetrahydrophenanthren-9-yl)-N-(cyclopropylmethyl)benzamide;molecular hydrogen (CID 170610536) is 4-(3-amino-4-methanimidoyl-5,6,7,8-tetrahydrophenanthren-9-yl)-N-(cyclopropylmethyl)benzamide;molecular hydrogen.
What is the SMILES notation for 4-(3-amino-4-methanimidoyl-5,6,7,8-tetrahydrophenanthren-9-yl)-N-(cyclopropylmethyl)benzamide;molecular hydrogen?
The canonical SMILES for 4-(3-amino-4-methanimidoyl-5,6,7,8-tetrahydrophenanthren-9-yl)-N-(cyclopropylmethyl)benzamide;molecular hydrogen is [H]/N=C/c1c(N)ccc2cc(-c3ccc(C(=O)NCC4CC4)cc3)c3c(c12)CCCC3.[H][H].[H][H].
What is the InChIKey of 4-(3-amino-4-methanimidoyl-5,6,7,8-tetrahydrophenanthren-9-yl)-N-(cyclopropylmethyl)benzamide;molecular hydrogen?
The InChIKey is IMVGGGUCWSHXAY-VCAXXXSPSA-N. The full InChI is InChI=1S/C26H27N3O.2H2/c27-14-23-24(28)12-11-19-13-22(20-3-1-2-4-21(20)25(19)23)17-7-9-18(10-8-17)26(30)29-15-16-5-6-16;;/h7-14,16,27H,1-6,15,28H2,(H,29,30);2*1H/b27-14+;;.
What are the key properties of 4-(3-amino-4-methanimidoyl-5,6,7,8-tetrahydrophenanthren-9-yl)-N-(cyclopropylmethyl)benzamide;molecular hydrogen?
4-(3-amino-4-methanimidoyl-5,6,7,8-tetrahydrophenanthren-9-yl)-N-(cyclopropylmethyl)benzamide;molecular hydrogen has a molecular weight of 401.55 g/mol, XLogP of 5.60, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-4-methanimidoyl-5,6,7,8-tetrahydrophenanthren-9-yl)-N-(cyclopropylmethyl)benzamide;molecular hydrogen is sourced from PubChem (CID 170610536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).