1-N-[4-(diaminomethylideneamino)butyl]-1-N'-(2-methyl-1-phenylpropan-2-yl)cyclopentane-1,1-dicarboxamide

C22H35N5O2 — CID 70274548

IUPAC1-N-[4-(diaminomethylideneamino)butyl]-1-N'-(2-methyl-1-phenylpropan-2-yl)cyclopentane-1,1-dicarboxamide
SMILESCC(C)(Cc1ccccc1)NC(=O)C1(C(=O)NCCCCN=C(N)N)CCCC1
InChIInChI=1S/C22H35N5O2/c1-21(2,16-17-10-4-3-5-11-17)27-19(29)22(12-6-7-13-22)18(28)25-14-8-9-15-26-20(23)24/h3-5,10-11H,6-9,12-16H2,1-2H3,(H,25,28)(H,27,29)(H4,23,24,26)
InChIKeyHCTGCAZAPDQPRP-UHFFFAOYSA-N
MW401.56 g/mol
LogP1.85
Rot. Bonds10

About 1-N-[4-(diaminomethylideneamino)butyl]-1-N'-(2-methyl-1-phenylpropan-2-yl)cyclopentane-1,1-dicarboxamide

1-N-[4-(diaminomethylideneamino)butyl]-1-N'-(2-methyl-1-phenylpropan-2-yl)cyclopentane-1,1-dicarboxamide (PubChem CID 70274548) has the molecular formula C22H35N5O2 and a molecular weight of 401.56 g/mol. Its IUPAC name is 1-N-[4-(diaminomethylideneamino)butyl]-1-N'-(2-methyl-1-phenylpropan-2-yl)cyclopentane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N-[4-(diaminomethylideneamino)butyl]-1-N'-(2-methyl-1-phenylpropan-2-yl)cyclopentane-1,1-dicarboxamide
PubChem CID70274548
Molecular FormulaC22H35N5O2
Molecular Weight401.56 g/mol
Exact Mass401.28
IUPAC Name1-N-[4-(diaminomethylideneamino)butyl]-1-N'-(2-methyl-1-phenylpropan-2-yl)cyclopentane-1,1-dicarboxamide
SMILESCC(C)(Cc1ccccc1)NC(=O)C1(C(=O)NCCCCN=C(N)N)CCCC1
InChIInChI=1S/C22H35N5O2/c1-21(2,16-17-10-4-3-5-11-17)27-19(29)22(12-6-7-13-22)18(28)25-14-8-9-15-26-20(23)24/h3-5,10-11H,6-9,12-16H2,1-2H3,(H,25,28)(H,27,29)(H4,23,24,26)
InChIKeyHCTGCAZAPDQPRP-UHFFFAOYSA-N
XLogP1.85
TPSA122.60 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-N'-benzyl-1-N-[4-(diaminomethylideneamino)butyl]cyclobutane-1,1-dicarboxamide
CID 70271375
1-N-[4-(diaminomethylideneamino)butyl]-1-N'-methyl-1-N'-(2-phenylethyl)cyclopentane-1,1-dicarboxamide
CID 70273027
N-[5-(diaminomethylideneamino)pentyl]benzamide
CID 21298945
1-(N'-hydroxycarbamimidoyl)-N-(2-phenylethyl)cyclohexane-1-carboxamide
CID 76920459
1-[2-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]cyclopropane-1-carboxylic acid
CID 11682835
N-benzyl-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide
CID 76920758
1-amino-N-(2,2-dimethyl-3-phenylpropyl)cyclopentane-1-carboxamide
CID 119329656
[(1R)-4-(diaminomethylideneamino)-1-[[1-(1-phenylethylcarbamoyl)cyclopentanecarbonyl]amino]butyl]boronic acid
CID 152750309
1-N'-(2-methylpropyl)-1-N-(3-phenylpropyl)cyclopropane-1,1-dicarboxamide
CID 108971239
4-[[1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 11632251
2-chloro-N-(2-methyl-1-phenylpropan-2-yl)acetamide
CID 2784737
(2S)-5-(diaminomethylideneamino)-2-[(2-nitroso-1-phenylpropan-2-yl)amino]pentanoic acid
CID 175959823

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-(diaminomethylideneamino)butyl]-1-N'-(2-methyl-1-phenylpropan-2-yl)cyclopentane-1,1-dicarboxamide?
The IUPAC name of 1-N-[4-(diaminomethylideneamino)butyl]-1-N'-(2-methyl-1-phenylpropan-2-yl)cyclopentane-1,1-dicarboxamide (CID 70274548) is 1-N-[4-(diaminomethylideneamino)butyl]-1-N'-(2-methyl-1-phenylpropan-2-yl)cyclopentane-1,1-dicarboxamide.
What is the SMILES notation for 1-N-[4-(diaminomethylideneamino)butyl]-1-N'-(2-methyl-1-phenylpropan-2-yl)cyclopentane-1,1-dicarboxamide?
The canonical SMILES for 1-N-[4-(diaminomethylideneamino)butyl]-1-N'-(2-methyl-1-phenylpropan-2-yl)cyclopentane-1,1-dicarboxamide is CC(C)(Cc1ccccc1)NC(=O)C1(C(=O)NCCCCN=C(N)N)CCCC1.
What is the InChIKey of 1-N-[4-(diaminomethylideneamino)butyl]-1-N'-(2-methyl-1-phenylpropan-2-yl)cyclopentane-1,1-dicarboxamide?
The InChIKey is HCTGCAZAPDQPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O2/c1-21(2,16-17-10-4-3-5-11-17)27-19(29)22(12-6-7-13-22)18(28)25-14-8-9-15-26-20(23)24/h3-5,10-11H,6-9,12-16H2,1-2H3,(H,25,28)(H,27,29)(H4,23,24,26).
What are the key properties of 1-N-[4-(diaminomethylideneamino)butyl]-1-N'-(2-methyl-1-phenylpropan-2-yl)cyclopentane-1,1-dicarboxamide?
1-N-[4-(diaminomethylideneamino)butyl]-1-N'-(2-methyl-1-phenylpropan-2-yl)cyclopentane-1,1-dicarboxamide has a molecular weight of 401.56 g/mol, XLogP of 1.85, 10 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-(diaminomethylideneamino)butyl]-1-N'-(2-methyl-1-phenylpropan-2-yl)cyclopentane-1,1-dicarboxamide is sourced from PubChem (CID 70274548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).