(6-carbamimidoylnaphthalen-2-yl) (2E)-2-[[4-(diaminomethylideneamino)phenyl]methylidene]butanoate

C23H23N5O2 — CID 13176977

IUPAC(6-carbamimidoylnaphthalen-2-yl) (2E)-2-[[4-(diaminomethylideneamino)phenyl]methylidene]butanoate
SMILES[H]/N=C(\N)c1ccc2cc(OC(=O)/C(=C/c3ccc(N=C(N)N)cc3)CC)ccc2c1
InChIInChI=1S/C23H23N5O2/c1-2-15(11-14-3-8-19(9-4-14)28-23(26)27)22(29)30-20-10-7-16-12-18(21(24)25)6-5-17(16)13-20/h3-13H,2H2,1H3,(H3,24,25)(H4,26,27,28)/b15-11+
InChIKeyLKBQPUFNZIONCH-RVDMUPIBSA-N
MW401.47 g/mol
LogP3.43
Rot. Bonds6

About (6-carbamimidoylnaphthalen-2-yl) (2E)-2-[[4-(diaminomethylideneamino)phenyl]methylidene]butanoate

(6-carbamimidoylnaphthalen-2-yl) (2E)-2-[[4-(diaminomethylideneamino)phenyl]methylidene]butanoate (PubChem CID 13176977) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is (6-carbamimidoylnaphthalen-2-yl) (2E)-2-[[4-(diaminomethylideneamino)phenyl]methylidene]butanoate.

Molecular Properties

Compound Name(6-carbamimidoylnaphthalen-2-yl) (2E)-2-[[4-(diaminomethylideneamino)phenyl]methylidene]butanoate
PubChem CID13176977
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name(6-carbamimidoylnaphthalen-2-yl) (2E)-2-[[4-(diaminomethylideneamino)phenyl]methylidene]butanoate
SMILES[H]/N=C(\N)c1ccc2cc(OC(=O)/C(=C/c3ccc(N=C(N)N)cc3)CC)ccc2c1
InChIInChI=1S/C23H23N5O2/c1-2-15(11-14-3-8-19(9-4-14)28-23(26)27)22(29)30-20-10-7-16-12-18(21(24)25)6-5-17(16)13-20/h3-13H,2H2,1H3,(H3,24,25)(H4,26,27,28)/b15-11+
InChIKeyLKBQPUFNZIONCH-RVDMUPIBSA-N
XLogP3.43
TPSA140.57 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate
CID 90435507
(6-carbamimidoylnaphthalen-2-yl) 4-(2,2-dimethylpropyl)benzoate;(4-carbamimidoylphenyl) 4-(2,2-dimethylpropyl)benzoate;[4-(diaminomethylideneamino)phenyl] 4-(2,2-dimethylpropyl)benzoate
CID 158359911
[6-carbamimidoyl-3-(2,2-dimethylpropyl)naphthalen-2-yl] 4-(diaminomethylideneamino)benzoate
CID 134379665
(6-carbamimidoylnaphthalen-2-yl) octadecanoate
CID 13146240
(6-carbamimidoylnaphthalen-2-yl) 2-(diaminomethylideneamino)benzoate
CID 70060032
(6-carbamimidoylnaphthalen-2-yl) 4-aminobenzoate
CID 13176884
6-methoxynaphthalene-2-carboximidamide
CID 3274917
2-[6-carbamimidoyl-2-[4-(diaminomethylideneamino)benzoyl]oxynaphthalen-1-yl]acetic acid
CID 22443708
(6-carbamimidoylnaphthalen-2-yl) 4-[3-(2-methoxyethoxy)propoxy]benzoate;(4-carbamimidoylphenyl) 4-[3-(2-methoxyethoxy)propoxy]benzoate;[4-(diaminomethylideneamino)phenyl] 4-[3-(2-methoxyethoxy)propoxy]benzoate;4-hydroxybenzenecarboximidamide;6-hydroxynaphthalene-2-carboximidamide;2-(4-hydroxyphenyl)guanidine;2-(2-methoxyethoxy)ethanol;bis(4-[3-(2-methoxyethoxy)propoxy]benzoyl chloride);methyl 4-hydroxybenzoate
CID 161476431
methyl 2-(6-carbamimidoylnaphthalen-2-yl)oxyacetate
CID 10904773
(6-carbamimidoylnaphthalen-2-yl) 4-(aminomethyl)cyclohexane-1-carboxylate;methanesulfonic acid
CID 13146265
(6-carbamimidoylnaphthalen-2-yl) methanesulfonate
CID 13050560

Frequently Asked Questions

What is the IUPAC name of (6-carbamimidoylnaphthalen-2-yl) (2E)-2-[[4-(diaminomethylideneamino)phenyl]methylidene]butanoate?
The IUPAC name of (6-carbamimidoylnaphthalen-2-yl) (2E)-2-[[4-(diaminomethylideneamino)phenyl]methylidene]butanoate (CID 13176977) is (6-carbamimidoylnaphthalen-2-yl) (2E)-2-[[4-(diaminomethylideneamino)phenyl]methylidene]butanoate.
What is the SMILES notation for (6-carbamimidoylnaphthalen-2-yl) (2E)-2-[[4-(diaminomethylideneamino)phenyl]methylidene]butanoate?
The canonical SMILES for (6-carbamimidoylnaphthalen-2-yl) (2E)-2-[[4-(diaminomethylideneamino)phenyl]methylidene]butanoate is [H]/N=C(\N)c1ccc2cc(OC(=O)/C(=C/c3ccc(N=C(N)N)cc3)CC)ccc2c1.
What is the InChIKey of (6-carbamimidoylnaphthalen-2-yl) (2E)-2-[[4-(diaminomethylideneamino)phenyl]methylidene]butanoate?
The InChIKey is LKBQPUFNZIONCH-RVDMUPIBSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-2-15(11-14-3-8-19(9-4-14)28-23(26)27)22(29)30-20-10-7-16-12-18(21(24)25)6-5-17(16)13-20/h3-13H,2H2,1H3,(H3,24,25)(H4,26,27,28)/b15-11+.
What are the key properties of (6-carbamimidoylnaphthalen-2-yl) (2E)-2-[[4-(diaminomethylideneamino)phenyl]methylidene]butanoate?
(6-carbamimidoylnaphthalen-2-yl) (2E)-2-[[4-(diaminomethylideneamino)phenyl]methylidene]butanoate has a molecular weight of 401.47 g/mol, XLogP of 3.43, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-carbamimidoylnaphthalen-2-yl) (2E)-2-[[4-(diaminomethylideneamino)phenyl]methylidene]butanoate is sourced from PubChem (CID 13176977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).