2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylacetamide

C17H26BrN5O — CID 119150786

IUPAC2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylacetamide
SMILESC/N=C(\NCC(=O)NC(C)C)NC1CCN(c2ccccc2Br)C1
InChIInChI=1S/C17H26BrN5O/c1-12(2)21-16(24)10-20-17(19-3)22-13-8-9-23(11-13)15-7-5-4-6-14(15)18/h4-7,12-13H,8-11H2,1-3H3,(H,21,24)(H2,19,20,22)
InChIKeyBWIADQUUOKHCHB-UHFFFAOYSA-N
MW396.33 g/mol
LogP1.72
Rot. Bonds5

About 2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylacetamide

2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylacetamide (PubChem CID 119150786) has the molecular formula C17H26BrN5O and a molecular weight of 396.33 g/mol. Its IUPAC name is 2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylacetamide
PubChem CID119150786
Molecular FormulaC17H26BrN5O
Molecular Weight396.33 g/mol
Exact Mass395.13
IUPAC Name2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylacetamide
SMILESC/N=C(\NCC(=O)NC(C)C)NC1CCN(c2ccccc2Br)C1
InChIInChI=1S/C17H26BrN5O/c1-12(2)21-16(24)10-20-17(19-3)22-13-8-9-23(11-13)15-7-5-4-6-14(15)18/h4-7,12-13H,8-11H2,1-3H3,(H,21,24)(H2,19,20,22)
InChIKeyBWIADQUUOKHCHB-UHFFFAOYSA-N
XLogP1.72
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.33
LogP ≤ 51.72
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'}

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Related Compounds

2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide
CID 111922581
2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide
CID 111922227
2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111922426
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[(2-hydroxycyclopentyl)methyl]-2-methylguanidine
CID 119155451
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111922711
3-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111909059
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[2-(dimethylamino)-2-methylpropyl]-2-methylguanidine
CID 111922525
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine
CID 111922697
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111922528
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111922422
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 111922527
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine
CID 111922649

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylacetamide?
The IUPAC name of 2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylacetamide (CID 119150786) is 2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylacetamide is C/N=C(\NCC(=O)NC(C)C)NC1CCN(c2ccccc2Br)C1.
What is the InChIKey of 2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylacetamide?
The InChIKey is BWIADQUUOKHCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrN5O/c1-12(2)21-16(24)10-20-17(19-3)22-13-8-9-23(11-13)15-7-5-4-6-14(15)18/h4-7,12-13H,8-11H2,1-3H3,(H,21,24)(H2,19,20,22).
What are the key properties of 2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylacetamide?
2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylacetamide has a molecular weight of 396.33 g/mol, XLogP of 1.72, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylacetamide is sourced from PubChem (CID 119150786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).