2-[4-[[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide

C19H31BrIN5O — CID 111978061

IUPAC2-[4-[[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide
SMILESCCCNC(=O)CN1CCC(N/C(=N/C)NCc2ccc(Br)cc2)CC1.I
InChIInChI=1S/C19H30BrN5O.HI/c1-3-10-22-18(26)14-25-11-8-17(9-12-25)24-19(21-2)23-13-15-4-6-16(20)7-5-15;/h4-7,17H,3,8-14H2,1-2H3,(H,22,26)(H2,21,23,24);1H
InChIKeyULSAYWKMQUNDJR-UHFFFAOYSA-N
MW552.30 g/mol
LogP2.72
Rot. Bonds7

About 2-[4-[[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide

2-[4-[[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide (PubChem CID 111978061) has the molecular formula C19H31BrIN5O and a molecular weight of 552.30 g/mol. Its IUPAC name is 2-[4-[[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[4-[[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide
PubChem CID111978061
Molecular FormulaC19H31BrIN5O
Molecular Weight552.30 g/mol
Exact Mass551.08
IUPAC Name2-[4-[[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide
SMILESCCCNC(=O)CN1CCC(N/C(=N/C)NCc2ccc(Br)cc2)CC1.I
InChIInChI=1S/C19H30BrN5O.HI/c1-3-10-22-18(26)14-25-11-8-17(9-12-25)24-19(21-2)23-13-15-4-6-16(20)7-5-15;/h4-7,17H,3,8-14H2,1-2H3,(H,22,26)(H2,21,23,24);1H
InChIKeyULSAYWKMQUNDJR-UHFFFAOYSA-N
XLogP2.72
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.30
LogP ≤ 52.72
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[N'-methyl-N-(naphthalen-1-ylmethyl)carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide
CID 111978071
1-[(4-bromophenyl)methyl]-3-(1-ethylsulfonylpiperidin-4-yl)-2-methylguanidine;hydroiodide
CID 111977953
1-[(4-bromophenyl)methyl]-3-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-methylguanidine;hydroiodide
CID 111978031
2-methyl-N-[2-[[N'-methyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111990748
2-methyl-1-[(4-methylphenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018490
2-[4-[[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide
CID 111992753
1-[(4-bromophenyl)methyl]-3-(1-cyclohexylpiperidin-4-yl)-2-methylguanidine
CID 111978526
N-butyl-4-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111017866
ethyl 4-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111330086
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019232
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019262
2-[4-[[N'-[(4-tert-butylphenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide
CID 111978070

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide?
The IUPAC name of 2-[4-[[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide (CID 111978061) is 2-[4-[[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide.
What is the SMILES notation for 2-[4-[[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide?
The canonical SMILES for 2-[4-[[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide is CCCNC(=O)CN1CCC(N/C(=N/C)NCc2ccc(Br)cc2)CC1.I.
What is the InChIKey of 2-[4-[[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide?
The InChIKey is ULSAYWKMQUNDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BrN5O.HI/c1-3-10-22-18(26)14-25-11-8-17(9-12-25)24-19(21-2)23-13-15-4-6-16(20)7-5-15;/h4-7,17H,3,8-14H2,1-2H3,(H,22,26)(H2,21,23,24);1H.
What are the key properties of 2-[4-[[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide?
2-[4-[[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide has a molecular weight of 552.30 g/mol, XLogP of 2.72, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide is sourced from PubChem (CID 111978061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).