2-[[4-[(diaminomethylideneamino)methyl]cyclohexyl]methylamino]-N-methyl-2-naphthalen-1-yl-N-phenylacetamide

C28H35N5O — CID 70172951

IUPAC2-[[4-[(diaminomethylideneamino)methyl]cyclohexyl]methylamino]-N-methyl-2-naphthalen-1-yl-N-phenylacetamide
SMILESCN(C(=O)C(NCC1CCC(CN=C(N)N)CC1)c1cccc2ccccc12)c1ccccc1
InChIInChI=1S/C28H35N5O/c1-33(23-10-3-2-4-11-23)27(34)26(25-13-7-9-22-8-5-6-12-24(22)25)31-18-20-14-16-21(17-15-20)19-32-28(29)30/h2-13,20-21,26,31H,14-19H2,1H3,(H4,29,30,32)
InChIKeyJXUCGBQHMXIUSP-UHFFFAOYSA-N
MW457.62 g/mol
LogP4.21
Rot. Bonds8

About 2-[[4-[(diaminomethylideneamino)methyl]cyclohexyl]methylamino]-N-methyl-2-naphthalen-1-yl-N-phenylacetamide

2-[[4-[(diaminomethylideneamino)methyl]cyclohexyl]methylamino]-N-methyl-2-naphthalen-1-yl-N-phenylacetamide (PubChem CID 70172951) has the molecular formula C28H35N5O and a molecular weight of 457.62 g/mol. Its IUPAC name is 2-[[4-[(diaminomethylideneamino)methyl]cyclohexyl]methylamino]-N-methyl-2-naphthalen-1-yl-N-phenylacetamide.

Molecular Properties

Compound Name2-[[4-[(diaminomethylideneamino)methyl]cyclohexyl]methylamino]-N-methyl-2-naphthalen-1-yl-N-phenylacetamide
PubChem CID70172951
Molecular FormulaC28H35N5O
Molecular Weight457.62 g/mol
Exact Mass457.28
IUPAC Name2-[[4-[(diaminomethylideneamino)methyl]cyclohexyl]methylamino]-N-methyl-2-naphthalen-1-yl-N-phenylacetamide
SMILESCN(C(=O)C(NCC1CCC(CN=C(N)N)CC1)c1cccc2ccccc12)c1ccccc1
InChIInChI=1S/C28H35N5O/c1-33(23-10-3-2-4-11-23)27(34)26(25-13-7-9-22-8-5-6-12-24(22)25)31-18-20-14-16-21(17-15-20)19-32-28(29)30/h2-13,20-21,26,31H,14-19H2,1H3,(H4,29,30,32)
InChIKeyJXUCGBQHMXIUSP-UHFFFAOYSA-N
XLogP4.21
TPSA96.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-methyl-2-naphthalen-1-yl-N-phenylacetamide
CID 22465041
methyl 2-(cyclopropylmethylamino)-2-quinolin-8-ylacetate
CID 63969784
2-(cyclopropylmethylamino)-N-methyl-N-phenylacetamide
CID 60842442
methyl 2-(dimethylamino)-2-naphthalen-1-ylacetate
CID 116857163
2-(2-bromophenyl)-2-(cyclopropylmethylamino)acetamide
CID 60996640
2-(methylamino)-2-naphthalen-1-ylacetamide
CID 60797146
methyl 2-(cyclopropylmethylamino)-2-(2-ethoxyphenyl)acetate
CID 54894498
1-[1-(dimethylamino)ethenyl]-3-[N'-[[4-[(naphthalen-1-ylsulfonylamino)methyl]cyclohexyl]methyl]carbamimidoyl]-2-propan-2-ylguanidine
CID 89336623
2-[2-(dimethylamino)ethylamino]-2-naphthalen-1-ylacetic acid
CID 61001910
2-(cyclopropylmethylamino)-N-(1-naphthalen-1-ylethyl)acetamide;hydrochloride
CID 119687005
2-(2-chlorophenyl)-2-(cyclopropylmethylamino)acetic acid
CID 61002560
2-naphthalen-1-yl-2-(propylamino)acetamide
CID 60796538

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(diaminomethylideneamino)methyl]cyclohexyl]methylamino]-N-methyl-2-naphthalen-1-yl-N-phenylacetamide?
The IUPAC name of 2-[[4-[(diaminomethylideneamino)methyl]cyclohexyl]methylamino]-N-methyl-2-naphthalen-1-yl-N-phenylacetamide (CID 70172951) is 2-[[4-[(diaminomethylideneamino)methyl]cyclohexyl]methylamino]-N-methyl-2-naphthalen-1-yl-N-phenylacetamide.
What is the SMILES notation for 2-[[4-[(diaminomethylideneamino)methyl]cyclohexyl]methylamino]-N-methyl-2-naphthalen-1-yl-N-phenylacetamide?
The canonical SMILES for 2-[[4-[(diaminomethylideneamino)methyl]cyclohexyl]methylamino]-N-methyl-2-naphthalen-1-yl-N-phenylacetamide is CN(C(=O)C(NCC1CCC(CN=C(N)N)CC1)c1cccc2ccccc12)c1ccccc1.
What is the InChIKey of 2-[[4-[(diaminomethylideneamino)methyl]cyclohexyl]methylamino]-N-methyl-2-naphthalen-1-yl-N-phenylacetamide?
The InChIKey is JXUCGBQHMXIUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O/c1-33(23-10-3-2-4-11-23)27(34)26(25-13-7-9-22-8-5-6-12-24(22)25)31-18-20-14-16-21(17-15-20)19-32-28(29)30/h2-13,20-21,26,31H,14-19H2,1H3,(H4,29,30,32).
What are the key properties of 2-[[4-[(diaminomethylideneamino)methyl]cyclohexyl]methylamino]-N-methyl-2-naphthalen-1-yl-N-phenylacetamide?
2-[[4-[(diaminomethylideneamino)methyl]cyclohexyl]methylamino]-N-methyl-2-naphthalen-1-yl-N-phenylacetamide has a molecular weight of 457.62 g/mol, XLogP of 4.21, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(diaminomethylideneamino)methyl]cyclohexyl]methylamino]-N-methyl-2-naphthalen-1-yl-N-phenylacetamide is sourced from PubChem (CID 70172951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).