4-(cyclopropylamino)-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-nitrobenzamide

C22H27N3O5 — CID 55653893

IUPAC4-(cyclopropylamino)-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-nitrobenzamide
SMILESCOc1cc(C(C)NC(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)ccc1OC(C)C
InChIInChI=1S/C22H27N3O5/c1-13(2)30-20-10-6-15(12-21(20)29-4)14(3)23-22(26)16-5-9-18(24-17-7-8-17)19(11-16)25(27)28/h5-6,9-14,17,24H,7-8H2,1-4H3,(H,23,26)
InChIKeyDJRGKZBEHLKDSG-UHFFFAOYSA-N
MW413.47 g/mol
LogP4.46
Rot. Bonds9

About 4-(cyclopropylamino)-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-nitrobenzamide

4-(cyclopropylamino)-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-nitrobenzamide (PubChem CID 55653893) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is 4-(cyclopropylamino)-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-(cyclopropylamino)-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-nitrobenzamide
PubChem CID55653893
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Name4-(cyclopropylamino)-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-nitrobenzamide
SMILESCOc1cc(C(C)NC(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)ccc1OC(C)C
InChIInChI=1S/C22H27N3O5/c1-13(2)30-20-10-6-15(12-21(20)29-4)14(3)23-22(26)16-5-9-18(24-17-7-8-17)19(11-16)25(27)28/h5-6,9-14,17,24H,7-8H2,1-4H3,(H,23,26)
InChIKeyDJRGKZBEHLKDSG-UHFFFAOYSA-N
XLogP4.46
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-4-propan-2-yloxybenzoic acid
CID 119196636
N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-nitrobenzamide
CID 55653730
4-(cyclopropylamino)-3-nitro-N-[1-[4-(propanoylamino)phenyl]ethyl]benzamide
CID 55657645
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-methyl-4-nitrobenzamide
CID 94048963
(2R)-2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-methylbutanoic acid
CID 119368655
N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methoxy-3-nitrobenzamide
CID 7696865
4-methoxy-N-[(1S)-1-naphthalen-2-ylethyl]-3-nitrobenzamide
CID 7733620
3-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-2-methyl-3-phenylpropanoic acid
CID 119219095
4-(cyclopropylamino)-N-heptan-2-yl-3-nitrobenzamide
CID 42988195
4-anilino-N'-(3-methoxy-4-propan-2-yloxybenzoyl)-3-nitrobenzohydrazide
CID 46551142
4-(cyclopropylamino)-3-nitro-N-(3-propan-2-ylphenyl)benzamide
CID 9151199
4-(aminomethyl)-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]benzamide
CID 119288200

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylamino)-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-nitrobenzamide?
The IUPAC name of 4-(cyclopropylamino)-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-nitrobenzamide (CID 55653893) is 4-(cyclopropylamino)-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-(cyclopropylamino)-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-nitrobenzamide?
The canonical SMILES for 4-(cyclopropylamino)-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-nitrobenzamide is COc1cc(C(C)NC(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)ccc1OC(C)C.
What is the InChIKey of 4-(cyclopropylamino)-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-nitrobenzamide?
The InChIKey is DJRGKZBEHLKDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-13(2)30-20-10-6-15(12-21(20)29-4)14(3)23-22(26)16-5-9-18(24-17-7-8-17)19(11-16)25(27)28/h5-6,9-14,17,24H,7-8H2,1-4H3,(H,23,26).
What are the key properties of 4-(cyclopropylamino)-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-nitrobenzamide?
4-(cyclopropylamino)-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-nitrobenzamide has a molecular weight of 413.47 g/mol, XLogP of 4.46, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylamino)-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-nitrobenzamide is sourced from PubChem (CID 55653893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).