N-[(1-carbamimidoylpiperidin-4-yl)methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide

C28H40N4O2 — CID 21046762

IUPACN-[(1-carbamimidoylpiperidin-4-yl)methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
SMILES[H]/N=C(\N)N1CCC(CNC(=O)c2ccc(Cc3cc4c(cc3C)C(C)(C)CCC4(C)C)o2)CC1
InChIInChI=1S/C28H40N4O2/c1-18-14-22-23(28(4,5)11-10-27(22,2)3)16-20(18)15-21-6-7-24(34-21)25(33)31-17-19-8-12-32(13-9-19)26(29)30/h6-7,14,16,19H,8-13,15,17H2,1-5H3,(H3,29,30)(H,31,33)
InChIKeyLSBNEHCBBLNSAV-UHFFFAOYSA-N
MW464.65 g/mol
LogP4.86
Rot. Bonds5

About N-[(1-carbamimidoylpiperidin-4-yl)methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide

N-[(1-carbamimidoylpiperidin-4-yl)methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide (PubChem CID 21046762) has the molecular formula C28H40N4O2 and a molecular weight of 464.65 g/mol. Its IUPAC name is N-[(1-carbamimidoylpiperidin-4-yl)methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(1-carbamimidoylpiperidin-4-yl)methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
PubChem CID21046762
Molecular FormulaC28H40N4O2
Molecular Weight464.65 g/mol
Exact Mass464.32
IUPAC NameN-[(1-carbamimidoylpiperidin-4-yl)methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
SMILES[H]/N=C(\N)N1CCC(CNC(=O)c2ccc(Cc3cc4c(cc3C)C(C)(C)CCC4(C)C)o2)CC1
InChIInChI=1S/C28H40N4O2/c1-18-14-22-23(28(4,5)11-10-27(22,2)3)16-20(18)15-21-6-7-24(34-21)25(33)31-17-19-8-12-32(13-9-19)26(29)30/h6-7,14,16,19H,8-13,15,17H2,1-5H3,(H3,29,30)(H,31,33)
InChIKeyLSBNEHCBBLNSAV-UHFFFAOYSA-N
XLogP4.86
TPSA95.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.65
LogP ≤ 54.86
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

N-(cyclohexylmethyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21048323
ethyl 4-[[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate
CID 21046387
N-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 58696848
tert-butyl 3-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]pyrrolidine-1-carboxylate
CID 21048458
N-[[1-[4-(oxolan-2-ylmethylamino)pyrimidin-2-yl]piperidin-4-yl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21045740
N-[1-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]pyrrolidin-3-yl]acetamide
CID 21046750
N-(3-morpholin-4-ylpropyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21047764
(2S)-1-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]pyrrolidine-2-carboxamide
CID 58696940
(3-methylpiperidin-1-yl)-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-yl]methanone
CID 21045568
5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide
CID 21045842
N-[(2-chlorophenyl)methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21047293
N-(2-carbamoylphenyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21047261

Frequently Asked Questions

What is the IUPAC name of N-[(1-carbamimidoylpiperidin-4-yl)methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide?
The IUPAC name of N-[(1-carbamimidoylpiperidin-4-yl)methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide (CID 21046762) is N-[(1-carbamimidoylpiperidin-4-yl)methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[(1-carbamimidoylpiperidin-4-yl)methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide?
The canonical SMILES for N-[(1-carbamimidoylpiperidin-4-yl)methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide is [H]/N=C(\N)N1CCC(CNC(=O)c2ccc(Cc3cc4c(cc3C)C(C)(C)CCC4(C)C)o2)CC1.
What is the InChIKey of N-[(1-carbamimidoylpiperidin-4-yl)methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide?
The InChIKey is LSBNEHCBBLNSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O2/c1-18-14-22-23(28(4,5)11-10-27(22,2)3)16-20(18)15-21-6-7-24(34-21)25(33)31-17-19-8-12-32(13-9-19)26(29)30/h6-7,14,16,19H,8-13,15,17H2,1-5H3,(H3,29,30)(H,31,33).
What are the key properties of N-[(1-carbamimidoylpiperidin-4-yl)methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide?
N-[(1-carbamimidoylpiperidin-4-yl)methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide has a molecular weight of 464.65 g/mol, XLogP of 4.86, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-carbamimidoylpiperidin-4-yl)methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide is sourced from PubChem (CID 21046762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).