N-[4-(2-methylpiperidin-1-yl)butyl]-3-(2-nitroanilino)propanamide

C19H30N4O3 — CID 60516197

IUPACN-[4-(2-methylpiperidin-1-yl)butyl]-3-(2-nitroanilino)propanamide
SMILESCC1CCCCN1CCCCNC(=O)CCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H30N4O3/c1-16-8-4-6-14-22(16)15-7-5-12-21-19(24)11-13-20-17-9-2-3-10-18(17)23(25)26/h2-3,9-10,16,20H,4-8,11-15H2,1H3,(H,21,24)
InChIKeyKDFHHKLJDQQIGU-UHFFFAOYSA-N
MW362.47 g/mol
LogP3.17
Rot. Bonds10

About N-[4-(2-methylpiperidin-1-yl)butyl]-3-(2-nitroanilino)propanamide

N-[4-(2-methylpiperidin-1-yl)butyl]-3-(2-nitroanilino)propanamide (PubChem CID 60516197) has the molecular formula C19H30N4O3 and a molecular weight of 362.47 g/mol. Its IUPAC name is N-[4-(2-methylpiperidin-1-yl)butyl]-3-(2-nitroanilino)propanamide.

Molecular Properties

Compound NameN-[4-(2-methylpiperidin-1-yl)butyl]-3-(2-nitroanilino)propanamide
PubChem CID60516197
Molecular FormulaC19H30N4O3
Molecular Weight362.47 g/mol
Exact Mass362.23
IUPAC NameN-[4-(2-methylpiperidin-1-yl)butyl]-3-(2-nitroanilino)propanamide
SMILESCC1CCCCN1CCCCNC(=O)CCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H30N4O3/c1-16-8-4-6-14-22(16)15-7-5-12-21-19(24)11-13-20-17-9-2-3-10-18(17)23(25)26/h2-3,9-10,16,20H,4-8,11-15H2,1H3,(H,21,24)
InChIKeyKDFHHKLJDQQIGU-UHFFFAOYSA-N
XLogP3.17
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline
CID 43080890
4-iodo-N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline
CID 66065862
5-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline
CID 115469571
N-[2-[3-(2-methylpiperidin-1-yl)propylamino]-2-oxoethyl]benzamide
CID 85018800
3-(2-nitroanilino)-N-(3-phenoxypropyl)propanamide
CID 51328724
1-[3-(2-nitroanilino)propanoyl]piperidine-2-carboxylic acid
CID 119175826
3-(4-cyanophenyl)-N-[4-(2-methylpiperidin-1-yl)butyl]propanamide
CID 47036264
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(2-nitroanilino)propan-1-one
CID 25333112
N-[3-[methyl(methylsulfonyl)amino]propyl]-3-(2-nitroanilino)propanamide
CID 46434224
1-(2-hydroxy-2-phenylpropyl)-3-[4-(2-methylpiperidin-1-yl)butyl]urea
CID 111334587
3-[(4-fluorophenyl)sulfonylamino]-N-[3-(2-methylpiperidin-1-yl)propyl]propanamide
CID 51221562
N-(1-amino-2-cyclopropylpropan-2-yl)-3-(2-nitroanilino)propanamide
CID 119572924

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methylpiperidin-1-yl)butyl]-3-(2-nitroanilino)propanamide?
The IUPAC name of N-[4-(2-methylpiperidin-1-yl)butyl]-3-(2-nitroanilino)propanamide (CID 60516197) is N-[4-(2-methylpiperidin-1-yl)butyl]-3-(2-nitroanilino)propanamide.
What is the SMILES notation for N-[4-(2-methylpiperidin-1-yl)butyl]-3-(2-nitroanilino)propanamide?
The canonical SMILES for N-[4-(2-methylpiperidin-1-yl)butyl]-3-(2-nitroanilino)propanamide is CC1CCCCN1CCCCNC(=O)CCNc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[4-(2-methylpiperidin-1-yl)butyl]-3-(2-nitroanilino)propanamide?
The InChIKey is KDFHHKLJDQQIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3/c1-16-8-4-6-14-22(16)15-7-5-12-21-19(24)11-13-20-17-9-2-3-10-18(17)23(25)26/h2-3,9-10,16,20H,4-8,11-15H2,1H3,(H,21,24).
What are the key properties of N-[4-(2-methylpiperidin-1-yl)butyl]-3-(2-nitroanilino)propanamide?
N-[4-(2-methylpiperidin-1-yl)butyl]-3-(2-nitroanilino)propanamide has a molecular weight of 362.47 g/mol, XLogP of 3.17, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methylpiperidin-1-yl)butyl]-3-(2-nitroanilino)propanamide is sourced from PubChem (CID 60516197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).