N-(3-amino-3-iminopropyl)-N-(2-methylpropyl)azepane-1-carboxamide

C14H28N4O — CID 79151692

IUPACN-(3-amino-3-iminopropyl)-N-(2-methylpropyl)azepane-1-carboxamide
SMILES[H]/N=C(\N)CCN(CC(C)C)C(=O)N1CCCCCC1
InChIInChI=1S/C14H28N4O/c1-12(2)11-18(10-7-13(15)16)14(19)17-8-5-3-4-6-9-17/h12H,3-11H2,1-2H3,(H3,15,16)
InChIKeyQRCQHIGUKYRYFO-UHFFFAOYSA-N
MW268.40 g/mol
LogP2.27
Rot. Bonds5

About N-(3-amino-3-iminopropyl)-N-(2-methylpropyl)azepane-1-carboxamide

N-(3-amino-3-iminopropyl)-N-(2-methylpropyl)azepane-1-carboxamide (PubChem CID 79151692) has the molecular formula C14H28N4O and a molecular weight of 268.40 g/mol. Its IUPAC name is N-(3-amino-3-iminopropyl)-N-(2-methylpropyl)azepane-1-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-iminopropyl)-N-(2-methylpropyl)azepane-1-carboxamide
PubChem CID79151692
Molecular FormulaC14H28N4O
Molecular Weight268.40 g/mol
Exact Mass268.23
IUPAC NameN-(3-amino-3-iminopropyl)-N-(2-methylpropyl)azepane-1-carboxamide
SMILES[H]/N=C(\N)CCN(CC(C)C)C(=O)N1CCCCCC1
InChIInChI=1S/C14H28N4O/c1-12(2)11-18(10-7-13(15)16)14(19)17-8-5-3-4-6-9-17/h12H,3-11H2,1-2H3,(H3,15,16)
InChIKeyQRCQHIGUKYRYFO-UHFFFAOYSA-N
XLogP2.27
TPSA73.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(3-amino-3-sulfanylidenepropyl)-N-(2-methylpropyl)azepane-1-carboxamide
CID 79151836
N-(3-amino-3-iminopropyl)-N-propan-2-ylpiperidine-1-carboxamide
CID 79155482
N,N-bis(2-methylpropyl)piperidine-1-carboxamide
CID 115589131
N-(3-amino-3-iminopropyl)-3-methyl-N-propan-2-ylpiperidine-1-carboxamide
CID 79162504
1-(3-amino-3-iminopropyl)-3-benzyl-1-(2-methylpropyl)urea
CID 107654597
N-(3-amino-3-hydroxyiminopropyl)-3-methyl-N-(2-methylpropyl)piperidine-1-carboxamide
CID 79163135
N-(4-amino-4-iminobutan-2-yl)piperidine-1-carboxamide
CID 79156203
2-[(3-carbamoylpiperidine-1-carbonyl)-(2-methylpropyl)amino]acetic acid
CID 63066843
3-[2-methylpropyl(pentan-3-yl)amino]propanimidamide
CID 79484293
3-[propan-2-yl(3-pyrrolidin-1-ylpropyl)amino]propanimidamide
CID 54996674
N-(3-amino-3-sulfanylidenepropyl)-N-(2-methoxyethyl)piperidine-1-carboxamide
CID 79155269
N-(2-amino-2-oxoethyl)-N-ethylazepane-1-carboxamide
CID 103101659

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-iminopropyl)-N-(2-methylpropyl)azepane-1-carboxamide?
The IUPAC name of N-(3-amino-3-iminopropyl)-N-(2-methylpropyl)azepane-1-carboxamide (CID 79151692) is N-(3-amino-3-iminopropyl)-N-(2-methylpropyl)azepane-1-carboxamide.
What is the SMILES notation for N-(3-amino-3-iminopropyl)-N-(2-methylpropyl)azepane-1-carboxamide?
The canonical SMILES for N-(3-amino-3-iminopropyl)-N-(2-methylpropyl)azepane-1-carboxamide is [H]/N=C(\N)CCN(CC(C)C)C(=O)N1CCCCCC1.
What is the InChIKey of N-(3-amino-3-iminopropyl)-N-(2-methylpropyl)azepane-1-carboxamide?
The InChIKey is QRCQHIGUKYRYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O/c1-12(2)11-18(10-7-13(15)16)14(19)17-8-5-3-4-6-9-17/h12H,3-11H2,1-2H3,(H3,15,16).
What are the key properties of N-(3-amino-3-iminopropyl)-N-(2-methylpropyl)azepane-1-carboxamide?
N-(3-amino-3-iminopropyl)-N-(2-methylpropyl)azepane-1-carboxamide has a molecular weight of 268.40 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-iminopropyl)-N-(2-methylpropyl)azepane-1-carboxamide is sourced from PubChem (CID 79151692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).