N-[4-(diaminomethylideneamino)butyl]-N-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]naphthalene-2-carboxamide

C32H42N4O — CID 20647330

IUPACN-[4-(diaminomethylideneamino)butyl]-N-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]naphthalene-2-carboxamide
SMILESCc1cc2c(cc1CN(CCCCN=C(N)N)C(=O)c1ccc3ccccc3c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C32H42N4O/c1-22-18-27-28(32(4,5)15-14-31(27,2)3)20-26(22)21-36(17-9-8-16-35-30(33)34)29(37)25-13-12-23-10-6-7-11-24(23)19-25/h6-7,10-13,18-20H,8-9,14-17,21H2,1-5H3,(H4,33,34,35)
InChIKeySUMOAPGYHZLZPQ-UHFFFAOYSA-N
MW498.72 g/mol
LogP6.19
Rot. Bonds8

About N-[4-(diaminomethylideneamino)butyl]-N-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]naphthalene-2-carboxamide

N-[4-(diaminomethylideneamino)butyl]-N-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]naphthalene-2-carboxamide (PubChem CID 20647330) has the molecular formula C32H42N4O and a molecular weight of 498.72 g/mol. Its IUPAC name is N-[4-(diaminomethylideneamino)butyl]-N-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(diaminomethylideneamino)butyl]-N-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]naphthalene-2-carboxamide
PubChem CID20647330
Molecular FormulaC32H42N4O
Molecular Weight498.72 g/mol
Exact Mass498.34
IUPAC NameN-[4-(diaminomethylideneamino)butyl]-N-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]naphthalene-2-carboxamide
SMILESCc1cc2c(cc1CN(CCCCN=C(N)N)C(=O)c1ccc3ccccc3c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C32H42N4O/c1-22-18-27-28(32(4,5)15-14-31(27,2)3)20-26(22)21-36(17-9-8-16-35-30(33)34)29(37)25-13-12-23-10-6-7-11-24(23)19-25/h6-7,10-13,18-20H,8-9,14-17,21H2,1-5H3,(H4,33,34,35)
InChIKeySUMOAPGYHZLZPQ-UHFFFAOYSA-N
XLogP6.19
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.72
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(diaminomethylideneamino)butyl]-N-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]naphthalene-2-carboxamide?
The IUPAC name of N-[4-(diaminomethylideneamino)butyl]-N-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]naphthalene-2-carboxamide (CID 20647330) is N-[4-(diaminomethylideneamino)butyl]-N-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[4-(diaminomethylideneamino)butyl]-N-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[4-(diaminomethylideneamino)butyl]-N-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]naphthalene-2-carboxamide is Cc1cc2c(cc1CN(CCCCN=C(N)N)C(=O)c1ccc3ccccc3c1)C(C)(C)CCC2(C)C.
What is the InChIKey of N-[4-(diaminomethylideneamino)butyl]-N-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]naphthalene-2-carboxamide?
The InChIKey is SUMOAPGYHZLZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O/c1-22-18-27-28(32(4,5)15-14-31(27,2)3)20-26(22)21-36(17-9-8-16-35-30(33)34)29(37)25-13-12-23-10-6-7-11-24(23)19-25/h6-7,10-13,18-20H,8-9,14-17,21H2,1-5H3,(H4,33,34,35).
What are the key properties of N-[4-(diaminomethylideneamino)butyl]-N-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]naphthalene-2-carboxamide?
N-[4-(diaminomethylideneamino)butyl]-N-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]naphthalene-2-carboxamide has a molecular weight of 498.72 g/mol, XLogP of 6.19, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diaminomethylideneamino)butyl]-N-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]naphthalene-2-carboxamide is sourced from PubChem (CID 20647330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).