3-(diaminomethylidene)-1-[1-[N-[N-(diaminomethylidene)carbamimidoyl]-4-(2-methylbutan-2-yl)anilino]ethyl]-1-[4-(2-methylbutan-2-yl)phenyl]guanidine

C28H44N10 — CID 141007122

IUPAC3-(diaminomethylidene)-1-[1-[N-[N-(diaminomethylidene)carbamimidoyl]-4-(2-methylbutan-2-yl)anilino]ethyl]-1-[4-(2-methylbutan-2-yl)phenyl]guanidine
SMILES[H]/N=C(\N=C(N)N)N(c1ccc(C(C)(C)CC)cc1)C(C)N(/C(N=C(N)N)=N\[H])c1ccc(C(C)(C)CC)cc1
InChIInChI=1S/C28H44N10/c1-8-27(4,5)19-10-14-21(15-11-19)37(25(33)35-23(29)30)18(3)38(26(34)36-24(31)32)22-16-12-20(13-17-22)28(6,7)9-2/h10-18H,8-9H2,1-7H3,(H5,29,30,33,35)(H5,31,32,34,36)
InChIKeyRERINBRNDLGSTO-UHFFFAOYSA-N
MW520.73 g/mol
LogP4.14
Rot. Bonds8

About 3-(diaminomethylidene)-1-[1-[N-[N-(diaminomethylidene)carbamimidoyl]-4-(2-methylbutan-2-yl)anilino]ethyl]-1-[4-(2-methylbutan-2-yl)phenyl]guanidine

3-(diaminomethylidene)-1-[1-[N-[N-(diaminomethylidene)carbamimidoyl]-4-(2-methylbutan-2-yl)anilino]ethyl]-1-[4-(2-methylbutan-2-yl)phenyl]guanidine (PubChem CID 141007122) has the molecular formula C28H44N10 and a molecular weight of 520.73 g/mol. Its IUPAC name is 3-(diaminomethylidene)-1-[1-[N-[N-(diaminomethylidene)carbamimidoyl]-4-(2-methylbutan-2-yl)anilino]ethyl]-1-[4-(2-methylbutan-2-yl)phenyl]guanidine.

Molecular Properties

Compound Name3-(diaminomethylidene)-1-[1-[N-[N-(diaminomethylidene)carbamimidoyl]-4-(2-methylbutan-2-yl)anilino]ethyl]-1-[4-(2-methylbutan-2-yl)phenyl]guanidine
PubChem CID141007122
Molecular FormulaC28H44N10
Molecular Weight520.73 g/mol
Exact Mass520.38
IUPAC Name3-(diaminomethylidene)-1-[1-[N-[N-(diaminomethylidene)carbamimidoyl]-4-(2-methylbutan-2-yl)anilino]ethyl]-1-[4-(2-methylbutan-2-yl)phenyl]guanidine
SMILES[H]/N=C(\N=C(N)N)N(c1ccc(C(C)(C)CC)cc1)C(C)N(/C(N=C(N)N)=N\[H])c1ccc(C(C)(C)CC)cc1
InChIInChI=1S/C28H44N10/c1-8-27(4,5)19-10-14-21(15-11-19)37(25(33)35-23(29)30)18(3)38(26(34)36-24(31)32)22-16-12-20(13-17-22)28(6,7)9-2/h10-18H,8-9H2,1-7H3,(H5,29,30,33,35)(H5,31,32,34,36)
InChIKeyRERINBRNDLGSTO-UHFFFAOYSA-N
XLogP4.14
TPSA182.98 Ų
H-Bond Donors6
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.73
LogP ≤ 54.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N,N'-Bis-(4-hexyl-phenyl)-guanidine
CID 9821194
N,N'-Bis-(4-butyl-phenyl)-guanidine
CID 10496171
N,N'-Bis-(4-sec-butyl-phenyl)-guanidine
CID 10526122
N,N'-Bis-(4-isopropyl-phenyl)-guanidine
CID 13781937
N,N''-Bis(4-ethylphenyl)guanidine
CID 14771671
s-Triazine, 1,2-dihydro-1-(p-butylphenyl)-4,6-diamino-2,2-dimethyl-
CID 78387
1-[4-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]methyl]phenyl]-2-propylguanidine;dihydrochloride
CID 162655408
6,6-Dimethyl-1-(p-tolyl)-1,3,5-triazine-2,4-diamine
CID 309795
1-(4-Ethylphenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine
CID 427330
N,N'-di-(m-ethylphenyl)-N-methylguanidine
CID 9921810
6,6-Dimethyl-1-(4-methylphenyl)-1,3,5-triazine-2,4-diamine;hydrochloride
CID 16804573
N-[4-[2-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]ethyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine
CID 24801036

Frequently Asked Questions

What is the IUPAC name of 3-(diaminomethylidene)-1-[1-[N-[N-(diaminomethylidene)carbamimidoyl]-4-(2-methylbutan-2-yl)anilino]ethyl]-1-[4-(2-methylbutan-2-yl)phenyl]guanidine?
The IUPAC name of 3-(diaminomethylidene)-1-[1-[N-[N-(diaminomethylidene)carbamimidoyl]-4-(2-methylbutan-2-yl)anilino]ethyl]-1-[4-(2-methylbutan-2-yl)phenyl]guanidine (CID 141007122) is 3-(diaminomethylidene)-1-[1-[N-[N-(diaminomethylidene)carbamimidoyl]-4-(2-methylbutan-2-yl)anilino]ethyl]-1-[4-(2-methylbutan-2-yl)phenyl]guanidine.
What is the SMILES notation for 3-(diaminomethylidene)-1-[1-[N-[N-(diaminomethylidene)carbamimidoyl]-4-(2-methylbutan-2-yl)anilino]ethyl]-1-[4-(2-methylbutan-2-yl)phenyl]guanidine?
The canonical SMILES for 3-(diaminomethylidene)-1-[1-[N-[N-(diaminomethylidene)carbamimidoyl]-4-(2-methylbutan-2-yl)anilino]ethyl]-1-[4-(2-methylbutan-2-yl)phenyl]guanidine is [H]/N=C(\N=C(N)N)N(c1ccc(C(C)(C)CC)cc1)C(C)N(/C(N=C(N)N)=N\[H])c1ccc(C(C)(C)CC)cc1.
What is the InChIKey of 3-(diaminomethylidene)-1-[1-[N-[N-(diaminomethylidene)carbamimidoyl]-4-(2-methylbutan-2-yl)anilino]ethyl]-1-[4-(2-methylbutan-2-yl)phenyl]guanidine?
The InChIKey is RERINBRNDLGSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N10/c1-8-27(4,5)19-10-14-21(15-11-19)37(25(33)35-23(29)30)18(3)38(26(34)36-24(31)32)22-16-12-20(13-17-22)28(6,7)9-2/h10-18H,8-9H2,1-7H3,(H5,29,30,33,35)(H5,31,32,34,36).
What are the key properties of 3-(diaminomethylidene)-1-[1-[N-[N-(diaminomethylidene)carbamimidoyl]-4-(2-methylbutan-2-yl)anilino]ethyl]-1-[4-(2-methylbutan-2-yl)phenyl]guanidine?
3-(diaminomethylidene)-1-[1-[N-[N-(diaminomethylidene)carbamimidoyl]-4-(2-methylbutan-2-yl)anilino]ethyl]-1-[4-(2-methylbutan-2-yl)phenyl]guanidine has a molecular weight of 520.73 g/mol, XLogP of 4.14, 8 rotatable bonds, 6 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diaminomethylidene)-1-[1-[N-[N-(diaminomethylidene)carbamimidoyl]-4-(2-methylbutan-2-yl)anilino]ethyl]-1-[4-(2-methylbutan-2-yl)phenyl]guanidine is sourced from PubChem (CID 141007122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).