N-[3-[(4-cyanocyclohexyl)methylcarbamoylamino]propyl]-2-methylpropanamide

C16H28N4O2 — CID 100712106

IUPACN-[3-[(4-cyanocyclohexyl)methylcarbamoylamino]propyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCCCNC(=O)NCC1CCC(C#N)CC1
InChIInChI=1S/C16H28N4O2/c1-12(2)15(21)18-8-3-9-19-16(22)20-11-14-6-4-13(10-17)5-7-14/h12-14H,3-9,11H2,1-2H3,(H,18,21)(H2,19,20,22)
InChIKeyCDINYKYURGEFSY-UHFFFAOYSA-N
MW308.43 g/mol
LogP1.78
Rot. Bonds7

About N-[3-[(4-cyanocyclohexyl)methylcarbamoylamino]propyl]-2-methylpropanamide

N-[3-[(4-cyanocyclohexyl)methylcarbamoylamino]propyl]-2-methylpropanamide (PubChem CID 100712106) has the molecular formula C16H28N4O2 and a molecular weight of 308.43 g/mol. Its IUPAC name is N-[3-[(4-cyanocyclohexyl)methylcarbamoylamino]propyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-[(4-cyanocyclohexyl)methylcarbamoylamino]propyl]-2-methylpropanamide
PubChem CID100712106
Molecular FormulaC16H28N4O2
Molecular Weight308.43 g/mol
Exact Mass308.22
IUPAC NameN-[3-[(4-cyanocyclohexyl)methylcarbamoylamino]propyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCCCNC(=O)NCC1CCC(C#N)CC1
InChIInChI=1S/C16H28N4O2/c1-12(2)15(21)18-8-3-9-19-16(22)20-11-14-6-4-13(10-17)5-7-14/h12-14H,3-9,11H2,1-2H3,(H,18,21)(H2,19,20,22)
InChIKeyCDINYKYURGEFSY-UHFFFAOYSA-N
XLogP1.78
TPSA94.02 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-cyanocyclohexyl)methylcarbamic acid
CID 67500694
N-(cyclopentylmethyl)-2-methylpropanamide
CID 58333395
2-methyl-N-(thian-4-ylmethyl)propanamide
CID 115625101
N-(cyclopentylmethyl)-2-methylpropanamide;ethane
CID 176960669
N-[3-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylmethylcarbamoylamino)propyl]-2-methylpropanamide
CID 75390041
(2S)-2-hydroxy-4-[(4-methylcyclohexyl)methylcarbamoylamino]butanoic acid
CID 114007496
4-[(hexylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 79532469
propan-2-yl 4-[(2-methylpropanoylamino)methyl]cyclohexane-1-carboxylate
CID 71263253
N-(cyclopropylmethyl)-2-hydroxypropanamide
CID 131088894
4-[(hex-5-ynylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 106216079
1-(cyclopentylmethyl)-3-(5-hydroxypentyl)urea
CID 108902594
1-(3-aminopropyl)-3-[(1,1-dioxothian-4-yl)methyl]urea
CID 117234704

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-cyanocyclohexyl)methylcarbamoylamino]propyl]-2-methylpropanamide?
The IUPAC name of N-[3-[(4-cyanocyclohexyl)methylcarbamoylamino]propyl]-2-methylpropanamide (CID 100712106) is N-[3-[(4-cyanocyclohexyl)methylcarbamoylamino]propyl]-2-methylpropanamide.
What is the SMILES notation for N-[3-[(4-cyanocyclohexyl)methylcarbamoylamino]propyl]-2-methylpropanamide?
The canonical SMILES for N-[3-[(4-cyanocyclohexyl)methylcarbamoylamino]propyl]-2-methylpropanamide is CC(C)C(=O)NCCCNC(=O)NCC1CCC(C#N)CC1.
What is the InChIKey of N-[3-[(4-cyanocyclohexyl)methylcarbamoylamino]propyl]-2-methylpropanamide?
The InChIKey is CDINYKYURGEFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2/c1-12(2)15(21)18-8-3-9-19-16(22)20-11-14-6-4-13(10-17)5-7-14/h12-14H,3-9,11H2,1-2H3,(H,18,21)(H2,19,20,22).
What are the key properties of N-[3-[(4-cyanocyclohexyl)methylcarbamoylamino]propyl]-2-methylpropanamide?
N-[3-[(4-cyanocyclohexyl)methylcarbamoylamino]propyl]-2-methylpropanamide has a molecular weight of 308.43 g/mol, XLogP of 1.78, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-cyanocyclohexyl)methylcarbamoylamino]propyl]-2-methylpropanamide is sourced from PubChem (CID 100712106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).